3-(3-chlorophenyl)-N-propylbutan-1-amine

C13H20ClN — CID 81019397

IUPAC3-(3-chlorophenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClN/c1-3-8-15-9-7-11(2)12-5-4-6-13(14)10-12/h4-6,10-11,15H,3,7-9H2,1-2H3
InChIKeyREDJVTFOIHBPLS-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.83
Rot. Bonds6

About 3-(3-chlorophenyl)-N-propylbutan-1-amine

3-(3-chlorophenyl)-N-propylbutan-1-amine (PubChem CID 81019397) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-propylbutan-1-amine
PubChem CID81019397
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name3-(3-chlorophenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClN/c1-3-8-15-9-7-11(2)12-5-4-6-13(14)10-12/h4-6,10-11,15H,3,7-9H2,1-2H3
InChIKeyREDJVTFOIHBPLS-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.83
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

4-(3-chlorophenyl)-N-propylpentan-2-amine
CID 64721439
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 81018563
N-[1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 63420298
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-phenylbutan-1-amine
CID 81366439
N-[2-(3-chlorophenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 55036653
N-[2-(3-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 66436956
2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
CID 79443240
3-(3,5-dimethylphenyl)-N-propylbutan-1-amine
CID 81019638
4-(3-chlorophenyl)pentanenitrile
CID 83924586
3-(2-chlorophenyl)-N-propylbutan-1-amine
CID 81019163
N-[(3-chlorophenyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 43625480

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-propylbutan-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-N-propylbutan-1-amine (CID 81019397) is 3-(3-chlorophenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-N-propylbutan-1-amine is CCCNCCC(C)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-N-propylbutan-1-amine?
The InChIKey is REDJVTFOIHBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-8-15-9-7-11(2)12-5-4-6-13(14)10-12/h4-6,10-11,15H,3,7-9H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-N-propylbutan-1-amine?
3-(3-chlorophenyl)-N-propylbutan-1-amine has a molecular weight of 225.76 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 81019397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).