2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

C16H23N3S — CID 82871918

IUPAC2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccn(C)n2)c1
InChIInChI=1S/C16H23N3S/c1-13(2)10-17-11-14-5-4-6-16(9-14)20-12-15-7-8-19(3)18-15/h4-9,13,17H,10-12H2,1-3H3
InChIKeyHUZGZLIMZYNDCW-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.46
Rot. Bonds7

About 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine

2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 82871918) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID82871918
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccn(C)n2)c1
InChIInChI=1S/C16H23N3S/c1-13(2)10-17-11-14-5-4-6-16(9-14)20-12-15-7-8-19(3)18-15/h4-9,13,17H,10-12H2,1-3H3
InChIKeyHUZGZLIMZYNDCW-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 104811511
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
3-[(1-methylpyrazol-3-yl)methylsulfanyl]benzoic acid
CID 82866066
2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
CID 66349490
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
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-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 82871918) is 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is CC(C)CNCc1cccc(SCc2ccn(C)n2)c1.
What is the InChIKey of 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is HUZGZLIMZYNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-13(2)10-17-11-14-5-4-6-16(9-14)20-12-15-7-8-19(3)18-15/h4-9,13,17H,10-12H2,1-3H3.
What are the key properties of 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 289.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 82871918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).