1,4-benzodiazepin-4-amine;hydrochloride

C9H10ClN3 — CID 69060668

IUPAC1,4-benzodiazepin-4-amine;hydrochloride
SMILESCl.NN1C=CN=c2ccccc2=C1
InChIInChI=1S/C9H9N3.ClH/c10-12-6-5-11-9-4-2-1-3-8(9)7-12;/h1-7H,10H2;1H
InChIKeyOMDGDFCAZYZOQV-UHFFFAOYSA-N
MW195.65 g/mol
LogP0.13
Rot. Bonds

About 1,4-benzodiazepin-4-amine;hydrochloride

1,4-benzodiazepin-4-amine;hydrochloride (PubChem CID 69060668) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 1,4-benzodiazepin-4-amine;hydrochloride.

Molecular Properties

Compound Name1,4-benzodiazepin-4-amine;hydrochloride
PubChem CID69060668
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name1,4-benzodiazepin-4-amine;hydrochloride
SMILESCl.NN1C=CN=c2ccccc2=C1
InChIInChI=1S/C9H9N3.ClH/c10-12-6-5-11-9-4-2-1-3-8(9)7-12;/h1-7H,10H2;1H
InChIKeyOMDGDFCAZYZOQV-UHFFFAOYSA-N
XLogP0.13
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Aminoquinazoline
CID 21760986
1,2-Benzodiazepin-2-amine
CID 20088072
1,2-Benzodiazepin-2-ylhydrazine
CID 22768413
1,4-Benzodiazepin-4-amine
CID 69060669
1,4-Benzodiazepine-2,4-diamine
CID 69703734
2-(Chloromethyl)-1,2-benzodiazepine
CID 88814739
2,5-Diazabicyclo[5.4.0]undeca-1,3,5,6,8,10-hexaene
CID 101216924
4H-1-benzazepine
CID 142246259
1H-triazolo[5,1-c][1,4]benzodiazepine
CID 151730018
N,N-dimethyl-2H-1,2,3-benzotriazin-3-amine
CID 153897281
4-Methyl-1,4-benzodiazepine
CID 158266947
Benzo[d][1,2]benzodiazepin-6-amine
CID 163605435

Frequently Asked Questions

What is the IUPAC name of 1,4-benzodiazepin-4-amine;hydrochloride?
The IUPAC name of 1,4-benzodiazepin-4-amine;hydrochloride (CID 69060668) is 1,4-benzodiazepin-4-amine;hydrochloride.
What is the SMILES notation for 1,4-benzodiazepin-4-amine;hydrochloride?
The canonical SMILES for 1,4-benzodiazepin-4-amine;hydrochloride is Cl.NN1C=CN=c2ccccc2=C1.
What is the InChIKey of 1,4-benzodiazepin-4-amine;hydrochloride?
The InChIKey is OMDGDFCAZYZOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.ClH/c10-12-6-5-11-9-4-2-1-3-8(9)7-12;/h1-7H,10H2;1H.
What are the key properties of 1,4-benzodiazepin-4-amine;hydrochloride?
1,4-benzodiazepin-4-amine;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of 0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepin-4-amine;hydrochloride is sourced from PubChem (CID 69060668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).