1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane

C19H23ClN2 — CID 3259309

IUPAC1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2ccccc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H23ClN2/c1-15-6-4-7-16(14-15)19(17-8-2-3-9-18(17)20)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3
InChIKeyMLTYDHXAEBORMF-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.03
Rot. Bonds3

About 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane

1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane (PubChem CID 3259309) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
PubChem CID3259309
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2ccccc2Cl)N2CCCNCC2)c1
InChIInChI=1S/C19H23ClN2/c1-15-6-4-7-16(14-15)19(17-8-2-3-9-18(17)20)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3
InChIKeyMLTYDHXAEBORMF-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-[(2-chlorophenyl)-(3,4-dimethylphenyl)methyl]piperazine
CID 4738612
1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
1-[(3,4-dichlorophenyl)-(2,5-dimethylphenyl)methyl]-1,4-diazepane
CID 3779720
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(2-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3773387
1-[(3,4-dichlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3770388
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane (CID 3259309) is 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane is Cc1cccc(C(c2ccccc2Cl)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is MLTYDHXAEBORMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-15-6-4-7-16(14-15)19(17-8-2-3-9-18(17)20)22-12-5-10-21-11-13-22/h2-4,6-9,14,19,21H,5,10-13H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane?
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 314.86 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).