3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine

C17H22N2S — CID 115971802

IUPAC3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H22N2S/c1-14(20-2)8-13-19-17(15-6-4-3-5-7-15)16-9-11-18-12-10-16/h3-7,9-12,14,17,19H,8,13H2,1-2H3
InChIKeyNBWILVXLQVYBBE-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.90
Rot. Bonds7

About 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine

3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine (PubChem CID 115971802) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
PubChem CID115971802
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)c1ccncc1
InChIInChI=1S/C17H22N2S/c1-14(20-2)8-13-19-17(15-6-4-3-5-7-15)16-9-11-18-12-10-16/h3-7,9-12,14,17,19H,8,13H2,1-2H3
InChIKeyNBWILVXLQVYBBE-UHFFFAOYSA-N
XLogP3.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine
CID 115676736
3,3-dimethyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 60697579
3-ethoxy-N-[(S)-phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 7273099
(2R)-1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 113357070
1-[[phenyl(pyridin-4-yl)methyl]amino]propan-2-ol
CID 43608190
3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
CID 113493950
3-methoxy-N-[(R)-phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 7097979
N,N'-dibenzhydrylethane-1,2-diamine dichloride
CID 51371244
3-methoxy-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine;dihydrochloride
CID 45074849
N-[phenyl(pyridin-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 63242524
2-methylsulfinyl-N-[phenyl(pyridin-4-yl)methyl]propan-1-amine
CID 115974879
(1R)-2-[[(R)-phenyl(pyridin-4-yl)methyl]amino]-1-pyridin-4-ylethanol
CID 99852293

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine (CID 115971802) is 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine is CSC(C)CCNC(c1ccccc1)c1ccncc1.
What is the InChIKey of 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine?
The InChIKey is NBWILVXLQVYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-14(20-2)8-13-19-17(15-6-4-3-5-7-15)16-9-11-18-12-10-16/h3-7,9-12,14,17,19H,8,13H2,1-2H3.
What are the key properties of 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine?
3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine has a molecular weight of 286.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115971802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).