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

C10H14ClN — CID 10655071

IUPAC4-(3-chlorophenyl)butan-1-amine
SMILESNCCCCc1cccc(Cl)c1
InChIInChI=1S/C10H14ClN/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,1-2,4,7,12H2
InChIKeyTUCKGJZYCMYNAP-UHFFFAOYSA-N
MW183.68 g/mol
LogP2.62
Rot. Bonds4

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

4-(3-chlorophenyl)butan-1-amine (PubChem CID 10655071) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 4-(3-chlorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)butan-1-amine
PubChem CID10655071
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name4-(3-chlorophenyl)butan-1-amine
SMILESNCCCCc1cccc(Cl)c1
InChIInChI=1S/C10H14ClN/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,1-2,4,7,12H2
InChIKeyTUCKGJZYCMYNAP-UHFFFAOYSA-N
XLogP2.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)butan-1-amine?
The IUPAC name of 4-(3-chlorophenyl)butan-1-amine (CID 10655071) is 4-(3-chlorophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chlorophenyl)butan-1-amine?
The canonical SMILES for 4-(3-chlorophenyl)butan-1-amine is NCCCCc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)butan-1-amine?
The InChIKey is TUCKGJZYCMYNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c11-10-6-3-5-9(8-10)4-1-2-7-12/h3,5-6,8H,1-2,4,7,12H2.
What are the key properties of 4-(3-chlorophenyl)butan-1-amine?
4-(3-chlorophenyl)butan-1-amine has a molecular weight of 183.68 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)butan-1-amine is sourced from PubChem (CID 10655071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).