2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

C16H23N3S — CID 66347148

IUPAC2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCn1cc(CSc2cccc(CNC(C)(C)C)c2)cn1
InChIInChI=1S/C16H23N3S/c1-16(2,3)17-9-13-6-5-7-15(8-13)20-12-14-10-18-19(4)11-14/h5-8,10-11,17H,9,12H2,1-4H3
InChIKeyDDJVOKKPZIWDER-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.60
Rot. Bonds5

About 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66347148) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66347148
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCn1cc(CSc2cccc(CNC(C)(C)C)c2)cn1
InChIInChI=1S/C16H23N3S/c1-16(2,3)17-9-13-6-5-7-15(8-13)20-12-14-10-18-19(4)11-14/h5-8,10-11,17H,9,12H2,1-4H3
InChIKeyDDJVOKKPZIWDER-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 104811507
2-methyl-N-[[3-[(3-methyl-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 115982471
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 107688660
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66347148) is 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is Cn1cc(CSc2cccc(CNC(C)(C)C)c2)cn1.
What is the InChIKey of 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is DDJVOKKPZIWDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-16(2,3)17-9-13-6-5-7-15(8-13)20-12-14-10-18-19(4)11-14/h5-8,10-11,17H,9,12H2,1-4H3.
What are the key properties of 2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 289.45 g/mol, XLogP of 3.60, 5 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-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66347148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).