N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine

C14H22FNOS — CID 113348963

IUPACN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCc1ccc(C(C)NCCC(C)S(C)=O)cc1F
InChIInChI=1S/C14H22FNOS/c1-10-5-6-13(9-14(10)15)12(3)16-8-7-11(2)18(4)17/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyGJKGNYRQYCYYBT-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.94
Rot. Bonds6

About N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine

N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine (PubChem CID 113348963) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
PubChem CID113348963
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC NameN-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine
SMILESCc1ccc(C(C)NCCC(C)S(C)=O)cc1F
InChIInChI=1S/C14H22FNOS/c1-10-5-6-13(9-14(10)15)12(3)16-8-7-11(2)18(4)17/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyGJKGNYRQYCYYBT-UHFFFAOYSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,5-difluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894604
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[1-(3-bromophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348948
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894601
(3R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 99577329
N-[3-[1-(3-methylsulfinylbutylamino)ethyl]phenyl]acetamide
CID 115894505
1-[1-(3-fluoro-4-methylphenyl)ethylamino]-3-methylbutan-2-ol
CID 113261628
(2R)-1-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]amino]butan-2-ol
CID 97051735
3-methylsulfinyl-N-[1-(5-methylthiophen-2-yl)ethyl]butan-1-amine
CID 84595589
N-[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 124625047
2-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]ethoxy]acetamide
CID 106235231
1-(3-fluoro-4-methylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106395709

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine (CID 113348963) is N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine is Cc1ccc(C(C)NCCC(C)S(C)=O)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is GJKGNYRQYCYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-10-5-6-13(9-14(10)15)12(3)16-8-7-11(2)18(4)17/h5-6,9,11-12,16H,7-8H2,1-4H3.
What are the key properties of N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine?
N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 271.40 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 113348963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).