1-(4-chlorophenyl)-3-methylbutan-1-amine

C11H16ClN — CID 21355242

IUPAC1-(4-chlorophenyl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3
InChIKeyPGWGGHJHFDCJDR-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.39
Rot. Bonds3

About 1-(4-chlorophenyl)-3-methylbutan-1-amine

1-(4-chlorophenyl)-3-methylbutan-1-amine (PubChem CID 21355242) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methylbutan-1-amine
PubChem CID21355242
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name1-(4-chlorophenyl)-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3
InChIKeyPGWGGHJHFDCJDR-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-3-methylbutan-1-amine (CID 21355242) is 1-(4-chlorophenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-3-methylbutan-1-amine is CC(C)CC(N)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-methylbutan-1-amine?
The InChIKey is PGWGGHJHFDCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8,11H,7,13H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-methylbutan-1-amine?
1-(4-chlorophenyl)-3-methylbutan-1-amine has a molecular weight of 197.71 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 21355242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).