| CAS Number | 91350-01-5 |
| Catalog Number | AG00IGM2(AGN-PC-02MUG9) |
| Chemical Name | 4-((Isopropylamino)methyl)benzonitrile |
| IUPAC Name | 4-[(propan-2-ylamino)methyl]benzonitrile |
| InChI | InChI=1S/C11H14N2/c1-9(2)13-8-11-5-3-10(7-12)4-6-11/h3-6,9,13H,8H2,1-2H3 |
| InChI Key | VVLNSEKTUWLLMY-UHFFFAOYSA-N |
| MDL Number | MFCD09807206 |
| Molecular Formula | C11H14N2 |
| Molecular Weight | 174.2423 |
| SMILES | CC(NCC1=CC=C(C#N)C=C1)C |
| Synonyms | 4-((Isopropylamino)methyl)benzonitrile,
91350-01-5,
4-(Isopropylamino-methyl)-benzonitrile,
Benzonitrile, 4-[[(1-methylethyl)amino]methyl]-,
SCHEMBL2575793,
CTK6B0248,
VVLNSEKTUWLLMY-UHFFFAOYSA-N,
4-(Isopropylaminomethyl)benzonitrile,
ZINC19386401,
AKOS000160243,
MCULE-1438614310,
4-(iso-Propylamino-methyl)-benzonitrile,
AJ-73043,
AM101579,
ST24042762,
4-[(PROPAN-2-YLAMINO)METHYL]BENZONITRILE,
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| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.247g/mol |
| Monoisotopic Mass | 174.116g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 35.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number