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

C5H12Cl3N — CID 3040665

IUPAC2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CNCCCl.Cl
InChIInChI=1S/C5H11Cl2N.ClH/c1-5(7)4-8-3-2-6;/h5,8H,2-4H2,1H3;1H
InChIKeyRBUMFOHMOVLYLD-UHFFFAOYSA-N
MW192.52 g/mol
LogP1.86
Rot. Bonds4

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

2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride (PubChem CID 3040665) has the molecular formula C5H12Cl3N and a molecular weight of 192.52 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride
PubChem CID3040665
Molecular FormulaC5H12Cl3N
Molecular Weight192.52 g/mol
Exact Mass191.00
IUPAC Name2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CNCCCl.Cl
InChIInChI=1S/C5H11Cl2N.ClH/c1-5(7)4-8-3-2-6;/h5,8H,2-4H2,1H3;1H
InChIKeyRBUMFOHMOVLYLD-UHFFFAOYSA-N
XLogP1.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.52
LogP ≤ 51.86
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 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride (CID 3040665) is 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride is CC(Cl)CNCCCl.Cl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride?
The InChIKey is RBUMFOHMOVLYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2N.ClH/c1-5(7)4-8-3-2-6;/h5,8H,2-4H2,1H3;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride?
2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride has a molecular weight of 192.52 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 3040665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).