2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile

C14H20N2S — CID 66349490

IUPAC2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
SMILESCC(C)CNCc1cccc(SC(C)C#N)c1
InChIInChI=1S/C14H20N2S/c1-11(2)9-16-10-13-5-4-6-14(7-13)17-12(3)8-15/h4-7,11-12,16H,9-10H2,1-3H3
InChIKeyNXWAPAWNURHQLS-UHFFFAOYSA-N
MW248.40 g/mol
LogP3.44
Rot. Bonds6

About 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile

2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile (PubChem CID 66349490) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile.

Molecular Properties

Compound Name2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
PubChem CID66349490
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC Name2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
SMILESCC(C)CNCc1cccc(SC(C)C#N)c1
InChIInChI=1S/C14H20N2S/c1-11(2)9-16-10-13-5-4-6-14(7-13)17-12(3)8-15/h4-7,11-12,16H,9-10H2,1-3H3
InChIKeyNXWAPAWNURHQLS-UHFFFAOYSA-N
XLogP3.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
CID 66347161
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82871918
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile?
The IUPAC name of 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile (CID 66349490) is 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile.
What is the SMILES notation for 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile?
The canonical SMILES for 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile is CC(C)CNCc1cccc(SC(C)C#N)c1.
What is the InChIKey of 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile?
The InChIKey is NXWAPAWNURHQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11(2)9-16-10-13-5-4-6-14(7-13)17-12(3)8-15/h4-7,11-12,16H,9-10H2,1-3H3.
What are the key properties of 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile?
2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile has a molecular weight of 248.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile is sourced from PubChem (CID 66349490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).