1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H24N2 — CID 63101546

IUPAC1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)c1ccc(CN2CCNCc3ccccc32)cc1
InChIInChI=1S/C19H24N2/c1-15(2)17-9-7-16(8-10-17)14-21-12-11-20-13-18-5-3-4-6-19(18)21/h3-10,15,20H,11-14H2,1-2H3
InChIKeyOCXAARJALRYDBD-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.92
Rot. Bonds3

About 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 63101546) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID63101546
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC(C)c1ccc(CN2CCNCc3ccccc32)cc1
InChIInChI=1S/C19H24N2/c1-15(2)17-9-7-16(8-10-17)14-21-12-11-20-13-18-5-3-4-6-19(18)21/h3-10,15,20H,11-14H2,1-2H3
InChIKeyOCXAARJALRYDBD-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-propan-2-ylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 63101546) is 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC(C)c1ccc(CN2CCNCc3ccccc32)cc1.
What is the InChIKey of 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is OCXAARJALRYDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-15(2)17-9-7-16(8-10-17)14-21-12-11-20-13-18-5-3-4-6-19(18)21/h3-10,15,20H,11-14H2,1-2H3.
What are the key properties of 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 280.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 63101546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).