N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine

C17H21ClN2S — CID 80628289

IUPACN-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)cnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2S/c1-12(2)9-19-10-14-8-13(3)17(20-11-14)21-16-6-4-15(18)5-7-16/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyHKDOXDOKWNXTOR-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.94
Rot. Bonds6

About N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine

N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine (PubChem CID 80628289) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
PubChem CID80628289
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC NameN-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)cnc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2S/c1-12(2)9-19-10-14-8-13(3)17(20-11-14)21-16-6-4-15(18)5-7-16/h4-8,11-12,19H,9-10H2,1-3H3
InChIKeyHKDOXDOKWNXTOR-UHFFFAOYSA-N
XLogP4.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine (CID 80628289) is N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine is Cc1cc(CNCC(C)C)cnc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine?
The InChIKey is HKDOXDOKWNXTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-12(2)9-19-10-14-8-13(3)17(20-11-14)21-16-6-4-15(18)5-7-16/h4-8,11-12,19H,9-10H2,1-3H3.
What are the key properties of N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine?
N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine has a molecular weight of 320.89 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-chlorophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80628289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).