| CAS Number | 41885-96-5 |
| Catalog Number | AG00I85H(AGN-PC-0WOC8D) |
| Chemical Name | 1-(4-methylphenyl)-1,4-diazepane |
| IUPAC Name | 1-(4-methylphenyl)-1,4-diazepane |
| InChI | InChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3 |
| InChI Key | ZKZKRXXWGHTLQS-UHFFFAOYSA-N |
| MDL Number | MFCD09909953 |
| Molecular Formula | C12H18N2 |
| Molecular Weight | 190.2847 |
| SMILES | CC1=CC=C(N2CCNCCC2)C=C1 |
| Synonyms | 1-(4-methylphenyl)-1,4-diazepane,
41885-96-5,
1-(P-TOLYL)-1,4-DIAZEPANE,
AC1Q2LC1,
SCHEMBL82301,
1H-1,4-Diazepine, hexahydro-1-(4-methylphenyl)-,
CTK6B8591,
ZKZKRXXWGHTLQS-UHFFFAOYSA-N,
MFCD09909953,
ZINC32628999,
AKOS009450645,
MCULE-4066993821,
NE44071,
AS-41686,
EN300-51187,
Z414834564,
|
| Complexity | 162 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 190.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 190.29g/mol |
| Monoisotopic Mass | 190.147g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 15.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number