N-(2-chloroethyl)propan-1-amine;hydrochloride

C5H13Cl2N — CID 3045064

IUPACN-(2-chloroethyl)propan-1-amine;hydrochloride
SMILESCCCNCCCl.Cl
InChIInChI=1S/C5H12ClN.ClH/c1-2-4-7-5-3-6;/h7H,2-5H2,1H3;1H
InChIKeyWHGGDTWMUDFICJ-UHFFFAOYSA-N
MW158.07 g/mol
LogP1.65
Rot. Bonds4

About N-(2-chloroethyl)propan-1-amine;hydrochloride

N-(2-chloroethyl)propan-1-amine;hydrochloride (PubChem CID 3045064) has the molecular formula C5H13Cl2N and a molecular weight of 158.07 g/mol. Its IUPAC name is N-(2-chloroethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-chloroethyl)propan-1-amine;hydrochloride
PubChem CID3045064
Molecular FormulaC5H13Cl2N
Molecular Weight158.07 g/mol
Exact Mass157.04
IUPAC NameN-(2-chloroethyl)propan-1-amine;hydrochloride
SMILESCCCNCCCl.Cl
InChIInChI=1S/C5H12ClN.ClH/c1-2-4-7-5-3-6;/h7H,2-5H2,1H3;1H
InChIKeyWHGGDTWMUDFICJ-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 51.65
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)propan-1-amine;hydrochloride?
The IUPAC name of N-(2-chloroethyl)propan-1-amine;hydrochloride (CID 3045064) is N-(2-chloroethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-chloroethyl)propan-1-amine;hydrochloride?
The canonical SMILES for N-(2-chloroethyl)propan-1-amine;hydrochloride is CCCNCCCl.Cl.
What is the InChIKey of N-(2-chloroethyl)propan-1-amine;hydrochloride?
The InChIKey is WHGGDTWMUDFICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN.ClH/c1-2-4-7-5-3-6;/h7H,2-5H2,1H3;1H.
What are the key properties of N-(2-chloroethyl)propan-1-amine;hydrochloride?
N-(2-chloroethyl)propan-1-amine;hydrochloride has a molecular weight of 158.07 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 3045064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).