N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine

C14H22FNOS — CID 115721453

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(C(C)NCCCCSC)cc1F
InChIInChI=1S/C14H22FNOS/c1-11(16-8-4-5-9-18-3)12-6-7-14(17-2)13(15)10-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3
InChIKeyGRYWHQANZBDIGR-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.63
Rot. Bonds8

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115721453) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
PubChem CID115721453
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCOc1ccc(C(C)NCCCCSC)cc1F
InChIInChI=1S/C14H22FNOS/c1-11(16-8-4-5-9-18-3)12-6-7-14(17-2)13(15)10-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3
InChIKeyGRYWHQANZBDIGR-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976045
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721432
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 22327662
N-[2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208198
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43728630

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine (CID 115721453) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine is COc1ccc(C(C)NCCCCSC)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is GRYWHQANZBDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-11(16-8-4-5-9-18-3)12-6-7-14(17-2)13(15)10-12/h6-7,10-11,16H,4-5,8-9H2,1-3H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 271.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115721453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).