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

C13H19ClFN — CID 62537604

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-10(4-2)8-16-9-11-5-6-13(15)12(14)7-11/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyNAXCYFLHQGFSRH-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.00
Rot. Bonds6

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

N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine (PubChem CID 62537604) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
PubChem CID62537604
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-3-10(4-2)8-16-9-11-5-6-13(15)12(14)7-11/h5-7,10,16H,3-4,8-9H2,1-2H3
InChIKeyNAXCYFLHQGFSRH-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
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
2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 103041008
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 62538937
2-[(3-chloro-4-fluorophenyl)methylamino]-1-(3,4-difluorophenyl)ethanol
CID 62538794
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine (CID 62537604) is N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine is CCC(CC)CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine?
The InChIKey is NAXCYFLHQGFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-10(4-2)8-16-9-11-5-6-13(15)12(14)7-11/h5-7,10,16H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 4.00, 6 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-ethylbutan-1-amine is sourced from PubChem (CID 62537604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).