3-chloro-2-(chloromethyl)propan-1-amine

C4H9Cl2N — CID 57094529

IUPAC3-chloro-2-(chloromethyl)propan-1-amine
SMILESNCC(CCl)CCl
InChIInChI=1S/C4H9Cl2N/c5-1-4(2-6)3-7/h4H,1-3,7H2
InChIKeyWFHGCONFDOPGMF-UHFFFAOYSA-N
MW142.03 g/mol
LogP1.04
Rot. Bonds3

About 3-chloro-2-(chloromethyl)propan-1-amine

3-chloro-2-(chloromethyl)propan-1-amine (PubChem CID 57094529) has the molecular formula C4H9Cl2N and a molecular weight of 142.03 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)propan-1-amine.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)propan-1-amine
PubChem CID57094529
Molecular FormulaC4H9Cl2N
Molecular Weight142.03 g/mol
Exact Mass141.01
IUPAC Name3-chloro-2-(chloromethyl)propan-1-amine
SMILESNCC(CCl)CCl
InChIInChI=1S/C4H9Cl2N/c5-1-4(2-6)3-7/h4H,1-3,7H2
InChIKeyWFHGCONFDOPGMF-UHFFFAOYSA-N
XLogP1.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.03
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)propan-1-amine?
The IUPAC name of 3-chloro-2-(chloromethyl)propan-1-amine (CID 57094529) is 3-chloro-2-(chloromethyl)propan-1-amine.
What is the SMILES notation for 3-chloro-2-(chloromethyl)propan-1-amine?
The canonical SMILES for 3-chloro-2-(chloromethyl)propan-1-amine is NCC(CCl)CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)propan-1-amine?
The InChIKey is WFHGCONFDOPGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N/c5-1-4(2-6)3-7/h4H,1-3,7H2.
What are the key properties of 3-chloro-2-(chloromethyl)propan-1-amine?
3-chloro-2-(chloromethyl)propan-1-amine has a molecular weight of 142.03 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)propan-1-amine is sourced from PubChem (CID 57094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).