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

C8H17Cl2N — CID 123454534

IUPAC4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine
SMILESCCN(CCCl)C(C)CCCl
InChIInChI=1S/C8H17Cl2N/c1-3-11(7-6-10)8(2)4-5-9/h8H,3-7H2,1-2H3
InChIKeyASKDIXOBJFCETE-UHFFFAOYSA-N
MW198.14 g/mol
LogP2.56
Rot. Bonds6

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

4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine (PubChem CID 123454534) has the molecular formula C8H17Cl2N and a molecular weight of 198.14 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine
PubChem CID123454534
Molecular FormulaC8H17Cl2N
Molecular Weight198.14 g/mol
Exact Mass197.07
IUPAC Name4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine
SMILESCCN(CCCl)C(C)CCCl
InChIInChI=1S/C8H17Cl2N/c1-3-11(7-6-10)8(2)4-5-9/h8H,3-7H2,1-2H3
InChIKeyASKDIXOBJFCETE-UHFFFAOYSA-N
XLogP2.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 52.56
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-ethylbutan-2-amine?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine (CID 123454534) is 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine is CCN(CCCl)C(C)CCCl.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine?
The InChIKey is ASKDIXOBJFCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Cl2N/c1-3-11(7-6-10)8(2)4-5-9/h8H,3-7H2,1-2H3.
What are the key properties of 4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine?
4-chloro-N-(2-chloroethyl)-N-ethylbutan-2-amine has a molecular weight of 198.14 g/mol, XLogP of 2.56, 6 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-ethylbutan-2-amine is sourced from PubChem (CID 123454534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).