1H-1,4-benzodiazepin-3-amine

C9H9N3 — CID 19001286

IUPAC1H-1,4-benzodiazepin-3-amine
SMILESNC1=CNc2ccccc2C=N1
InChIInChI=1S/C9H9N3/c10-9-6-11-8-4-2-1-3-7(8)5-12-9/h1-6,11H,10H2
InChIKeyBQEOYSYVSOQDAJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.29
Rot. Bonds

About 1H-1,4-benzodiazepin-3-amine

1H-1,4-benzodiazepin-3-amine (PubChem CID 19001286) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1H-1,4-benzodiazepin-3-amine.

Molecular Properties

Compound Name1H-1,4-benzodiazepin-3-amine
PubChem CID19001286
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1H-1,4-benzodiazepin-3-amine
SMILESNC1=CNc2ccccc2C=N1
InChIInChI=1S/C9H9N3/c10-9-6-11-8-4-2-1-3-7(8)5-12-9/h1-6,11H,10H2
InChIKeyBQEOYSYVSOQDAJ-UHFFFAOYSA-N
XLogP1.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1H-1,4-benzodiazepin-3-amine 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

2,N-Dimethylaniline
CID 69137
Benzenamine, N-ethyl-2-methyl-
CID 7201
1,2-Dihydroquinazolin-2-one
CID 344381
N-Allyl-ortho-toluidine
CID 250708
2-ethyl-N-methylaniline
CID 6427075
1H-1,4-Benzodiazepine
CID 148431
2-Ethyl-1,2-dihydro-4-quinazolinamine
CID 10313340
Hydrazinecarboximidamide, 2-[[4-(dimethylamino)P
CID 6058241
1,4-Dihydroquinazoline
CID 583065
1-Methyl-4(1H)-quinolinimine
CID 3083764
(2-Methylanilino)acetonitrile
CID 28018
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepin-3-amine?
The IUPAC name of 1H-1,4-benzodiazepin-3-amine (CID 19001286) is 1H-1,4-benzodiazepin-3-amine.
What is the SMILES notation for 1H-1,4-benzodiazepin-3-amine?
The canonical SMILES for 1H-1,4-benzodiazepin-3-amine is NC1=CNc2ccccc2C=N1.
What is the InChIKey of 1H-1,4-benzodiazepin-3-amine?
The InChIKey is BQEOYSYVSOQDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-9-6-11-8-4-2-1-3-7(8)5-12-9/h1-6,11H,10H2.
What are the key properties of 1H-1,4-benzodiazepin-3-amine?
1H-1,4-benzodiazepin-3-amine has a molecular weight of 159.19 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepin-3-amine is sourced from PubChem (CID 19001286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).