1,1,2,3,3,3-hexabromopropan-1-amine

C3H3Br6N — CID 150528881

IUPAC1,1,2,3,3,3-hexabromopropan-1-amine
SMILESNC(Br)(Br)C(Br)C(Br)(Br)Br
InChIInChI=1S/C3H3Br6N/c4-1(2(5,6)7)3(8,9)10/h1H,10H2
InChIKeyIDKMXTBHWULQAG-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.99
Rot. Bonds1

About 1,1,2,3,3,3-hexabromopropan-1-amine

1,1,2,3,3,3-hexabromopropan-1-amine (PubChem CID 150528881) has the molecular formula C3H3Br6N and a molecular weight of 532.49 g/mol. Its IUPAC name is 1,1,2,3,3,3-hexabromopropan-1-amine.

Molecular Properties

Compound Name1,1,2,3,3,3-hexabromopropan-1-amine
PubChem CID150528881
Molecular FormulaC3H3Br6N
Molecular Weight532.49 g/mol
Exact Mass526.54
IUPAC Name1,1,2,3,3,3-hexabromopropan-1-amine
SMILESNC(Br)(Br)C(Br)C(Br)(Br)Br
InChIInChI=1S/C3H3Br6N/c4-1(2(5,6)7)3(8,9)10/h1H,10H2
InChIKeyIDKMXTBHWULQAG-UHFFFAOYSA-N
XLogP3.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,2,3,3,3-hexabromopropan-1-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

CID 140982213
CID 140982213

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,3-hexabromopropan-1-amine?
The IUPAC name of 1,1,2,3,3,3-hexabromopropan-1-amine (CID 150528881) is 1,1,2,3,3,3-hexabromopropan-1-amine.
What is the SMILES notation for 1,1,2,3,3,3-hexabromopropan-1-amine?
The canonical SMILES for 1,1,2,3,3,3-hexabromopropan-1-amine is NC(Br)(Br)C(Br)C(Br)(Br)Br.
What is the InChIKey of 1,1,2,3,3,3-hexabromopropan-1-amine?
The InChIKey is IDKMXTBHWULQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Br6N/c4-1(2(5,6)7)3(8,9)10/h1H,10H2.
What are the key properties of 1,1,2,3,3,3-hexabromopropan-1-amine?
1,1,2,3,3,3-hexabromopropan-1-amine has a molecular weight of 532.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,3-hexabromopropan-1-amine is sourced from PubChem (CID 150528881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).