4-chloro-2-(2-chloroethyl)butan-1-amine

C6H13Cl2N — CID 57129678

IUPAC4-chloro-2-(2-chloroethyl)butan-1-amine
SMILESNCC(CCCl)CCCl
InChIInChI=1S/C6H13Cl2N/c7-3-1-6(5-9)2-4-8/h6H,1-5,9H2
InChIKeyYFLKEPZPLSOSOO-UHFFFAOYSA-N
MW170.08 g/mol
LogP1.82
Rot. Bonds5

About 4-chloro-2-(2-chloroethyl)butan-1-amine

4-chloro-2-(2-chloroethyl)butan-1-amine (PubChem CID 57129678) has the molecular formula C6H13Cl2N and a molecular weight of 170.08 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)butan-1-amine.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)butan-1-amine
PubChem CID57129678
Molecular FormulaC6H13Cl2N
Molecular Weight170.08 g/mol
Exact Mass169.04
IUPAC Name4-chloro-2-(2-chloroethyl)butan-1-amine
SMILESNCC(CCCl)CCCl
InChIInChI=1S/C6H13Cl2N/c7-3-1-6(5-9)2-4-8/h6H,1-5,9H2
InChIKeyYFLKEPZPLSOSOO-UHFFFAOYSA-N
XLogP1.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.08
LogP ≤ 51.82
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 4-chloro-2-(2-chloroethyl)butan-1-amine?
The IUPAC name of 4-chloro-2-(2-chloroethyl)butan-1-amine (CID 57129678) is 4-chloro-2-(2-chloroethyl)butan-1-amine.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)butan-1-amine?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)butan-1-amine is NCC(CCCl)CCCl.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)butan-1-amine?
The InChIKey is YFLKEPZPLSOSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2N/c7-3-1-6(5-9)2-4-8/h6H,1-5,9H2.
What are the key properties of 4-chloro-2-(2-chloroethyl)butan-1-amine?
4-chloro-2-(2-chloroethyl)butan-1-amine has a molecular weight of 170.08 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)butan-1-amine is sourced from PubChem (CID 57129678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).