N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine

C17H20FNOS — CID 64621443

IUPACN-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSc2ccccc2F)c1
InChIInChI=1S/C17H20FNOS/c1-3-19-11-13-8-9-16(20-2)14(10-13)12-21-17-7-5-4-6-15(17)18/h4-10,19H,3,11-12H2,1-2H3
InChIKeyBNUIZYXQDMRSIW-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.24
Rot. Bonds7

About N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine

N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine (PubChem CID 64621443) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
PubChem CID64621443
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC NameN-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CSc2ccccc2F)c1
InChIInChI=1S/C17H20FNOS/c1-3-19-11-13-8-9-16(20-2)14(10-13)12-21-17-7-5-4-6-15(17)18/h4-10,19H,3,11-12H2,1-2H3
InChIKeyBNUIZYXQDMRSIW-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
1-[3-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64648679
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147
N-[[3-fluoro-4-(2-methoxyphenyl)phenyl]methyl]ethanamine
CID 81447834
1-[4-methoxy-3-(phenylsulfanylmethyl)phenyl]-N-methylmethanamine
CID 64620569
1-(3-fluoro-4-methoxyphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66052472
2-(2-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 7697455
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine (CID 64621443) is N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CSc2ccccc2F)c1.
What is the InChIKey of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is BNUIZYXQDMRSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-3-19-11-13-8-9-16(20-2)14(10-13)12-21-17-7-5-4-6-15(17)18/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine?
N-[[3-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]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-[(2-fluorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 64621443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).