1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C17H19ClN2 — CID 106865555

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc(CN2CCNCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H19ClN2/c1-13-6-7-15(16(18)10-13)12-20-9-8-19-11-14-4-2-3-5-17(14)20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyDAHMNURANDJTDM-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.76
Rot. Bonds2

About 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 106865555) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID106865555
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1ccc(CN2CCNCc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H19ClN2/c1-13-6-7-15(16(18)10-13)12-20-9-8-19-11-14-4-2-3-5-17(14)20/h2-7,10,19H,8-9,11-12H2,1H3
InChIKeyDAHMNURANDJTDM-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine 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-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 114857901
1-[(2,3-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101399
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546
1-[(4-chloro-2-nitrophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 119921132
1-[(2-fluoro-4-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 102877727
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100601
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
CID 63101468
1-[(5-fluoro-2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101496
1-[(5-methylfuran-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101230
1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindol-5-amine
CID 106864189
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 106865555) is 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1ccc(CN2CCNCc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is DAHMNURANDJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-13-6-7-15(16(18)10-13)12-20-9-8-19-11-14-4-2-3-5-17(14)20/h2-7,10,19H,8-9,11-12H2,1H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 286.81 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 106865555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).