N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

C16H26FNOS — CID 65136905

IUPACN-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H26FNOS/c1-5-8-18-15(11-20-10-12(2)3)13-6-7-16(19-4)14(17)9-13/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyQRVLRJMNAWEENV-UHFFFAOYSA-N
MW299.46 g/mol
LogP4.26
Rot. Bonds9

About N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (PubChem CID 65136905) has the molecular formula C16H26FNOS and a molecular weight of 299.46 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
PubChem CID65136905
Molecular FormulaC16H26FNOS
Molecular Weight299.46 g/mol
Exact Mass299.17
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1ccc(OC)c(F)c1
InChIInChI=1S/C16H26FNOS/c1-5-8-18-15(11-20-10-12(2)3)13-6-7-16(19-4)14(17)9-13/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyQRVLRJMNAWEENV-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 79089310
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65135548
1-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849720
4-(3-fluoro-4-methoxyphenyl)-N-propylpentan-2-amine
CID 64720986
3-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propanoic acid
CID 65234362
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(3-fluoro-4-methoxyphenyl)-2-methoxy-N-propylpropan-1-amine
CID 79617446
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
1-(4-fluoro-3-methoxyphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028526
N-[2-(2-methylpropylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64610296
N-[1-(4-chloro-3-methoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 79698032
1-(3-fluoro-4-methoxyphenyl)-2-methoxy-N-propylpentan-1-amine
CID 116719391

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (CID 65136905) is N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCC(C)C)c1ccc(OC)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The InChIKey is QRVLRJMNAWEENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNOS/c1-5-8-18-15(11-20-10-12(2)3)13-6-7-16(19-4)14(17)9-13/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3.
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine has a molecular weight of 299.46 g/mol, XLogP of 4.26, 9 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)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 65136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).