1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine

C10H15N3 — CID 67264034

IUPAC1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine
SMILESCN1CCNC=C2C=CC(N)=CC21
InChIInChI=1S/C10H15N3/c1-13-5-4-12-7-8-2-3-9(11)6-10(8)13/h2-3,6-7,10,12H,4-5,11H2,1H3
InChIKeyNQVDKKXOURTKCE-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.19
Rot. Bonds

About 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine

1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine (PubChem CID 67264034) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine.

Molecular Properties

Compound Name1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine
PubChem CID67264034
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine
SMILESCN1CCNC=C2C=CC(N)=CC21
InChIInChI=1S/C10H15N3/c1-13-5-4-12-7-8-2-3-9(11)6-10(8)13/h2-3,6-7,10,12H,4-5,11H2,1H3
InChIKeyNQVDKKXOURTKCE-UHFFFAOYSA-N
XLogP0.19
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine 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-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine?
The IUPAC name of 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine (CID 67264034) is 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine.
What is the SMILES notation for 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine?
The canonical SMILES for 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine is CN1CCNC=C2C=CC(N)=CC21.
What is the InChIKey of 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine?
The InChIKey is NQVDKKXOURTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-13-5-4-12-7-8-2-3-9(11)6-10(8)13/h2-3,6-7,10,12H,4-5,11H2,1H3.
What are the key properties of 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine?
1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine has a molecular weight of 177.25 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,9a-tetrahydro-1,4-benzodiazepin-8-amine is sourced from PubChem (CID 67264034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).