1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

C15H25FN2OS — CID 115985642

IUPAC1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2OS/c1-5-12(10-20-4)18(2)14(9-17)11-6-7-15(19-3)13(16)8-11/h6-8,12,14H,5,9-10,17H2,1-4H3
InChIKeyOFHJTMZUPSMRDT-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.91
Rot. Bonds8

About 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine

1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 115985642) has the molecular formula C15H25FN2OS and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID115985642
Molecular FormulaC15H25FN2OS
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSC)N(C)C(CN)c1ccc(OC)c(F)c1
InChIInChI=1S/C15H25FN2OS/c1-5-12(10-20-4)18(2)14(9-17)11-6-7-15(19-3)13(16)8-11/h6-8,12,14H,5,9-10,17H2,1-4H3
InChIKeyOFHJTMZUPSMRDT-UHFFFAOYSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985634
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 54904858
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
1-(4-chloro-3-fluorophenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658587
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985647
N-methyl-N-(1-methylsulfanylbutan-2-yl)-1-quinolin-6-ylethane-1,2-diamine
CID 115985680
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 53276116
(2S)-2-ethoxy-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 95001932
N'-ethyl-1-(3-fluoro-4-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 116905861
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 115985642) is 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSC)N(C)C(CN)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is OFHJTMZUPSMRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2OS/c1-5-12(10-20-4)18(2)14(9-17)11-6-7-15(19-3)13(16)8-11/h6-8,12,14H,5,9-10,17H2,1-4H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine?
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 300.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 115985642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).