3-bromo-N,N-diethylpropan-1-amine;hydrobromide

C7H17Br2N — CID 12639158

IUPAC3-bromo-N,N-diethylpropan-1-amine;hydrobromide
SMILESBr.CCN(CC)CCCBr
InChIInChI=1S/C7H16BrN.BrH/c1-3-9(4-2)7-5-6-8;/h3-7H2,1-2H3;1H
InChIKeyKAELPAFGRTUXOY-UHFFFAOYSA-N
MW275.03 g/mol
LogP2.69
Rot. Bonds5

About 3-bromo-N,N-diethylpropan-1-amine;hydrobromide

3-bromo-N,N-diethylpropan-1-amine;hydrobromide (PubChem CID 12639158) has the molecular formula C7H17Br2N and a molecular weight of 275.03 g/mol. Its IUPAC name is 3-bromo-N,N-diethylpropan-1-amine;hydrobromide.

Molecular Properties

Compound Name3-bromo-N,N-diethylpropan-1-amine;hydrobromide
PubChem CID12639158
Molecular FormulaC7H17Br2N
Molecular Weight275.03 g/mol
Exact Mass272.97
IUPAC Name3-bromo-N,N-diethylpropan-1-amine;hydrobromide
SMILESBr.CCN(CC)CCCBr
InChIInChI=1S/C7H16BrN.BrH/c1-3-9(4-2)7-5-6-8;/h3-7H2,1-2H3;1H
InChIKeyKAELPAFGRTUXOY-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.03
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-N,N-diethylpropan-1-amine;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 3-bromo-N,N-diethylpropan-1-amine;hydrobromide?
The IUPAC name of 3-bromo-N,N-diethylpropan-1-amine;hydrobromide (CID 12639158) is 3-bromo-N,N-diethylpropan-1-amine;hydrobromide.
What is the SMILES notation for 3-bromo-N,N-diethylpropan-1-amine;hydrobromide?
The canonical SMILES for 3-bromo-N,N-diethylpropan-1-amine;hydrobromide is Br.CCN(CC)CCCBr.
What is the InChIKey of 3-bromo-N,N-diethylpropan-1-amine;hydrobromide?
The InChIKey is KAELPAFGRTUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16BrN.BrH/c1-3-9(4-2)7-5-6-8;/h3-7H2,1-2H3;1H.
What are the key properties of 3-bromo-N,N-diethylpropan-1-amine;hydrobromide?
3-bromo-N,N-diethylpropan-1-amine;hydrobromide has a molecular weight of 275.03 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-diethylpropan-1-amine;hydrobromide is sourced from PubChem (CID 12639158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).