4-(3-chloro-2-methylphenyl)butan-1-amine

C11H16ClN — CID 82282104

IUPAC4-(3-chloro-2-methylphenyl)butan-1-amine
SMILESCc1c(Cl)cccc1CCCCN
InChIInChI=1S/C11H16ClN/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h4,6-7H,2-3,5,8,13H2,1H3
InChIKeyRDGXLFGGJZNHOY-UHFFFAOYSA-N
MW197.71 g/mol
LogP2.93
Rot. Bonds4

About 4-(3-chloro-2-methylphenyl)butan-1-amine

4-(3-chloro-2-methylphenyl)butan-1-amine (PubChem CID 82282104) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)butan-1-amine
PubChem CID82282104
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name4-(3-chloro-2-methylphenyl)butan-1-amine
SMILESCc1c(Cl)cccc1CCCCN
InChIInChI=1S/C11H16ClN/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h4,6-7H,2-3,5,8,13H2,1H3
InChIKeyRDGXLFGGJZNHOY-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 52.93
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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Related Compounds

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3-(2-chloro-3-methylphenyl)propan-1-amine
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1-chloro-3-[4-(4-ethynylphenoxy)butyl]-2-methylbenzene
CID 141314108
4-(3-chloro-1-methylindol-4-yl)butan-1-amine
CID 117345887
3-(4-chloro-3-fluoro-2-methylphenyl)propan-1-amine
CID 84776584
4-(4-chloro-2-methylphenyl)butan-1-amine
CID 82282107
6-(2-chloro-4,5-dimethylphenyl)hexan-1-amine
CID 115485082
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
3-(2-fluoro-3-methylphenyl)propan-1-amine
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8-naphthalen-1-yloctan-1-amine
CID 100987116

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-2-methylphenyl)butan-1-amine (CID 82282104) is 4-(3-chloro-2-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)butan-1-amine is Cc1c(Cl)cccc1CCCCN.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)butan-1-amine?
The InChIKey is RDGXLFGGJZNHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-9-10(5-2-3-8-13)6-4-7-11(9)12/h4,6-7H,2-3,5,8,13H2,1H3.
What are the key properties of 4-(3-chloro-2-methylphenyl)butan-1-amine?
4-(3-chloro-2-methylphenyl)butan-1-amine has a molecular weight of 197.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)butan-1-amine is sourced from PubChem (CID 82282104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).