3-[3-(2-chlorophenyl)phenyl]butan-1-amine

C16H18ClN — CID 82542690

IUPAC3-[3-(2-chlorophenyl)phenyl]butan-1-amine
SMILESCC(CCN)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN/c1-12(9-10-18)13-5-4-6-14(11-13)15-7-2-3-8-16(15)17/h2-8,11-12H,9-10,18H2,1H3
InChIKeyCHGFQBJNAWSOOM-UHFFFAOYSA-N
MW259.78 g/mol
LogP4.46
Rot. Bonds4

About 3-[3-(2-chlorophenyl)phenyl]butan-1-amine

3-[3-(2-chlorophenyl)phenyl]butan-1-amine (PubChem CID 82542690) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)phenyl]butan-1-amine
PubChem CID82542690
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name3-[3-(2-chlorophenyl)phenyl]butan-1-amine
SMILESCC(CCN)c1cccc(-c2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN/c1-12(9-10-18)13-5-4-6-14(11-13)15-7-2-3-8-16(15)17/h2-8,11-12H,9-10,18H2,1H3
InChIKeyCHGFQBJNAWSOOM-UHFFFAOYSA-N
XLogP4.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)phenyl]butan-1-amine?
The IUPAC name of 3-[3-(2-chlorophenyl)phenyl]butan-1-amine (CID 82542690) is 3-[3-(2-chlorophenyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[3-(2-chlorophenyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[3-(2-chlorophenyl)phenyl]butan-1-amine is CC(CCN)c1cccc(-c2ccccc2Cl)c1.
What is the InChIKey of 3-[3-(2-chlorophenyl)phenyl]butan-1-amine?
The InChIKey is CHGFQBJNAWSOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-12(9-10-18)13-5-4-6-14(11-13)15-7-2-3-8-16(15)17/h2-8,11-12H,9-10,18H2,1H3.
What are the key properties of 3-[3-(2-chlorophenyl)phenyl]butan-1-amine?
3-[3-(2-chlorophenyl)phenyl]butan-1-amine has a molecular weight of 259.78 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)phenyl]butan-1-amine is sourced from PubChem (CID 82542690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).