1-bromopropane-1,2-diamine;hydrobromide

C3H10Br2N2 — CID 175406855

IUPAC1-bromopropane-1,2-diamine;hydrobromide
SMILESBr.CC(N)C(N)Br
InChIInChI=1S/C3H9BrN2.BrH/c1-2(5)3(4)6;/h2-3H,5-6H2,1H3;1H
InChIKeyMQVQIIAKXBPCOE-UHFFFAOYSA-N
MW233.94 g/mol
LogP0.59
Rot. Bonds1

About 1-bromopropane-1,2-diamine;hydrobromide

1-bromopropane-1,2-diamine;hydrobromide (PubChem CID 175406855) has the molecular formula C3H10Br2N2 and a molecular weight of 233.94 g/mol. Its IUPAC name is 1-bromopropane-1,2-diamine;hydrobromide.

Molecular Properties

Compound Name1-bromopropane-1,2-diamine;hydrobromide
PubChem CID175406855
Molecular FormulaC3H10Br2N2
Molecular Weight233.94 g/mol
Exact Mass231.92
IUPAC Name1-bromopropane-1,2-diamine;hydrobromide
SMILESBr.CC(N)C(N)Br
InChIInChI=1S/C3H9BrN2.BrH/c1-2(5)3(4)6;/h2-3H,5-6H2,1H3;1H
InChIKeyMQVQIIAKXBPCOE-UHFFFAOYSA-N
XLogP0.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.94
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-bromopropane-1,2-diamine;hydrobromide 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-bromopropane-1,2-diamine;hydrobromide?
The IUPAC name of 1-bromopropane-1,2-diamine;hydrobromide (CID 175406855) is 1-bromopropane-1,2-diamine;hydrobromide.
What is the SMILES notation for 1-bromopropane-1,2-diamine;hydrobromide?
The canonical SMILES for 1-bromopropane-1,2-diamine;hydrobromide is Br.CC(N)C(N)Br.
What is the InChIKey of 1-bromopropane-1,2-diamine;hydrobromide?
The InChIKey is MQVQIIAKXBPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9BrN2.BrH/c1-2(5)3(4)6;/h2-3H,5-6H2,1H3;1H.
What are the key properties of 1-bromopropane-1,2-diamine;hydrobromide?
1-bromopropane-1,2-diamine;hydrobromide has a molecular weight of 233.94 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane-1,2-diamine;hydrobromide is sourced from PubChem (CID 175406855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).