2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride

C6H14Cl3N — CID 3060543

IUPAC2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CNCCCCl.Cl
InChIInChI=1S/C6H13Cl2N.ClH/c1-6(8)5-9-4-2-3-7;/h6,9H,2-5H2,1H3;1H
InChIKeyIAIGGASFMICQPK-UHFFFAOYSA-N
MW206.54 g/mol
LogP2.25
Rot. Bonds5

About 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride

2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride (PubChem CID 3060543) has the molecular formula C6H14Cl3N and a molecular weight of 206.54 g/mol. Its IUPAC name is 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride
PubChem CID3060543
Molecular FormulaC6H14Cl3N
Molecular Weight206.54 g/mol
Exact Mass205.02
IUPAC Name2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CNCCCCl.Cl
InChIInChI=1S/C6H13Cl2N.ClH/c1-6(8)5-9-4-2-3-7;/h6,9H,2-5H2,1H3;1H
InChIKeyIAIGGASFMICQPK-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride 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 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride?
The IUPAC name of 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride (CID 3060543) is 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride?
The canonical SMILES for 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride is CC(Cl)CNCCCCl.Cl.
What is the InChIKey of 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride?
The InChIKey is IAIGGASFMICQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2N.ClH/c1-6(8)5-9-4-2-3-7;/h6,9H,2-5H2,1H3;1H.
What are the key properties of 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride?
2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride has a molecular weight of 206.54 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloropropyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 3060543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).