N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine

C17H20FNOS — CID 66348431

IUPACN-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C17H20FNOS/c1-3-19-11-13-5-4-6-15(9-13)21-12-14-7-8-17(20-2)16(18)10-14/h4-10,19H,3,11-12H2,1-2H3
InChIKeyHDJRJYPBIZANHM-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.24
Rot. Bonds7

About N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66348431) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66348431
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC NameN-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C17H20FNOS/c1-3-19-11-13-5-4-6-15(9-13)21-12-14-7-8-17(20-2)16(18)10-14/h4-10,19H,3,11-12H2,1-2H3
InChIKeyHDJRJYPBIZANHM-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348810
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
N-[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349206
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64621443
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 102861659
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66348431) is N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2ccc(OC)c(F)c2)c1.
What is the InChIKey of N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is HDJRJYPBIZANHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-3-19-11-13-5-4-6-15(9-13)21-12-14-7-8-17(20-2)16(18)10-14/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 305.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66348431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).