4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine

C7H15Cl2N — CID 123345058

IUPAC4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine
SMILESCC(CCCl)N(C)CCCl
InChIInChI=1S/C7H15Cl2N/c1-7(3-4-8)10(2)6-5-9/h7H,3-6H2,1-2H3
InChIKeyXPVGXKIKVJFWMW-UHFFFAOYSA-N
MW184.11 g/mol
LogP2.17
Rot. Bonds5

About 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine

4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine (PubChem CID 123345058) has the molecular formula C7H15Cl2N and a molecular weight of 184.11 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine
PubChem CID123345058
Molecular FormulaC7H15Cl2N
Molecular Weight184.11 g/mol
Exact Mass183.06
IUPAC Name4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine
SMILESCC(CCCl)N(C)CCCl
InChIInChI=1S/C7H15Cl2N/c1-7(3-4-8)10(2)6-5-9/h7H,3-6H2,1-2H3
InChIKeyXPVGXKIKVJFWMW-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-N-(2-chloroethyl)-N-methylbutan-2-amine?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine (CID 123345058) is 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine is CC(CCCl)N(C)CCCl.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine?
The InChIKey is XPVGXKIKVJFWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2N/c1-7(3-4-8)10(2)6-5-9/h7H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine?
4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine has a molecular weight of 184.11 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloroethyl)-N-methylbutan-2-amine is sourced from PubChem (CID 123345058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).