6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

C14H20ClN3 — CID 10423010

IUPAC6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESCC(C)=CCN1CCNc2c(N)ccc(Cl)c2C1
InChIInChI=1S/C14H20ClN3/c1-10(2)5-7-18-8-6-17-14-11(9-18)12(15)3-4-13(14)16/h3-5,17H,6-9,16H2,1-2H3
InChIKeyIXQVKGIILJRPNG-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.12
Rot. Bonds2

About 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine

6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (PubChem CID 10423010) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.

Molecular Properties

Compound Name6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
PubChem CID10423010
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
SMILESCC(C)=CCN1CCNc2c(N)ccc(Cl)c2C1
InChIInChI=1S/C14H20ClN3/c1-10(2)5-7-18-8-6-17-14-11(9-18)12(15)3-4-13(14)16/h3-5,17H,6-9,16H2,1-2H3
InChIKeyIXQVKGIILJRPNG-UHFFFAOYSA-N
XLogP3.12
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-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

(3S)-4-[(Z)-but-2-enyl]-6-chloro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 67707753
3-[(3,4-dichlorophenyl)methyl]-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine
CID 67909385
4-[4-(3-methylbut-2-enyl)piperazin-1-yl]benzamide
CID 56792247
N-(2-chlorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8800016
(E)-[4-(4-chloro-3-methoxyphenyl)piperazin-2-ylidene]methanol
CID 70829622
N-(5-bromo-2-chlorophenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 63477729
6,9-dichloro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 83821692
2-chloro-4-(3-methylbut-2-enoxy)aniline
CID 107899486
3-ethyl-1-(3-methylbut-2-enyl)piperazine
CID 107901348
3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179688
1-(3-methylbut-2-enyl)-N-(2,4,5-trichlorophenyl)piperidin-4-amine
CID 43759083
N-(2-amino-4,6-dichlorophenyl)-2-(3-oxopiperazin-1-yl)acetamide
CID 29276726

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The IUPAC name of 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine (CID 10423010) is 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine.
What is the SMILES notation for 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The canonical SMILES for 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is CC(C)=CCN1CCNc2c(N)ccc(Cl)c2C1.
What is the InChIKey of 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
The InChIKey is IXQVKGIILJRPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-10(2)5-7-18-8-6-17-14-11(9-18)12(15)3-4-13(14)16/h3-5,17H,6-9,16H2,1-2H3.
What are the key properties of 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine?
6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine has a molecular weight of 265.79 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-methylbut-2-enyl)-1,2,3,5-tetrahydro-1,4-benzodiazepin-9-amine is sourced from PubChem (CID 10423010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).