N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine

C17H22N2S — CID 80640209

IUPACN-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C17H22N2S/c1-17(2,3)19-12-15-9-10-16(18-11-15)20-13-14-7-5-4-6-8-14/h4-11,19H,12-13H2,1-3H3
InChIKeyVWIGWEAKXCAEBQ-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.26
Rot. Bonds5

About N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine

N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine (PubChem CID 80640209) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
PubChem CID80640209
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC NameN-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(SCc2ccccc2)nc1
InChIInChI=1S/C17H22N2S/c1-17(2,3)19-12-15-9-10-16(18-11-15)20-13-14-7-5-4-6-8-14/h4-11,19H,12-13H2,1-3H3
InChIKeyVWIGWEAKXCAEBQ-UHFFFAOYSA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114792367
N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80639274
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80639399
2-(6-benzylsulfanyl-3-pyridinyl)ethanol
CID 102546728
1-(6-benzylsulfanyl-3-pyridinyl)propan-2-amine
CID 80651207
N-[(6-butan-2-ylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80639371
2-methyl-N-[[6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80650759
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106926747
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592
N-[[6-(3-methoxyphenyl)sulfanyl-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 80628623
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
2-methyl-N-[[6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]propan-2-amine
CID 104604343

Frequently Asked Questions

What is the IUPAC name of N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine (CID 80640209) is N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(SCc2ccccc2)nc1.
What is the InChIKey of N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine?
The InChIKey is VWIGWEAKXCAEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-17(2,3)19-12-15-9-10-16(18-11-15)20-13-14-7-5-4-6-8-14/h4-11,19H,12-13H2,1-3H3.
What are the key properties of N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine?
N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine has a molecular weight of 286.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80640209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).