N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine

C12H17ClFN — CID 62538415

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyIJZLTHKABAHGLZ-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.61
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine

N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine (PubChem CID 62538415) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
PubChem CID62538415
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyIJZLTHKABAHGLZ-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62692850
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
1-[(3-chloro-4-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 113338450
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 102615662
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine (CID 62538415) is N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine is CCC(C)CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine?
The InChIKey is IJZLTHKABAHGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-3-9(2)7-15-8-10-4-5-12(14)11(13)6-10/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 62538415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).