3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride

C16H18Cl3N — CID 22270427

IUPAC3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride
SMILESCC(N)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H17Cl2N.ClH/c1-11(19)16(13-4-8-15(18)9-5-13)10-12-2-6-14(17)7-3-12;/h2-9,11,16H,10,19H2,1H3;1H
InChIKeyKHKARPYRYIPKRD-UHFFFAOYSA-N
MW330.69 g/mol
LogP5.09
Rot. Bonds4

About 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride

3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride (PubChem CID 22270427) has the molecular formula C16H18Cl3N and a molecular weight of 330.69 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride
PubChem CID22270427
Molecular FormulaC16H18Cl3N
Molecular Weight330.69 g/mol
Exact Mass329.05
IUPAC Name3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride
SMILESCC(N)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C16H17Cl2N.ClH/c1-11(19)16(13-4-8-15(18)9-5-13)10-12-2-6-14(17)7-3-12;/h2-9,11,16H,10,19H2,1H3;1H
InChIKeyKHKARPYRYIPKRD-UHFFFAOYSA-N
XLogP5.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride?
The IUPAC name of 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride (CID 22270427) is 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride?
The canonical SMILES for 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride is CC(N)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride?
The InChIKey is KHKARPYRYIPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N.ClH/c1-11(19)16(13-4-8-15(18)9-5-13)10-12-2-6-14(17)7-3-12;/h2-9,11,16H,10,19H2,1H3;1H.
What are the key properties of 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride?
3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride has a molecular weight of 330.69 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 22270427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).