5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine

C16H20ClN3S — CID 106848461

IUPAC5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine
SMILESCCCNC(c1ccc(SC)cc1)c1cc(Cl)cnc1N
InChIInChI=1S/C16H20ClN3S/c1-3-8-19-15(11-4-6-13(21-2)7-5-11)14-9-12(17)10-20-16(14)18/h4-7,9-10,15,19H,3,8H2,1-2H3,(H2,18,20)
InChIKeyVJDVHDVIFWIYAO-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.13
Rot. Bonds6

About 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine

5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine (PubChem CID 106848461) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine
PubChem CID106848461
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine
SMILESCCCNC(c1ccc(SC)cc1)c1cc(Cl)cnc1N
InChIInChI=1S/C16H20ClN3S/c1-3-8-19-15(11-4-6-13(21-2)7-5-11)14-9-12(17)10-20-16(14)18/h4-7,9-10,15,19H,3,8H2,1-2H3,(H2,18,20)
InChIKeyVJDVHDVIFWIYAO-UHFFFAOYSA-N
XLogP4.13
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-[(2-fluoro-3-methylphenyl)-(propylamino)methyl]pyridin-2-amine
CID 107111572
3-[(3,5-dichloro-2-pyridinyl)-(propylamino)methyl]-5-methylpyridin-2-amine
CID 79783902
N-[(2,3-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115851242
5-chloro-3-[ethylamino-(4-fluoro-3-methoxyphenyl)methyl]pyridin-2-amine
CID 107922698
5-chloro-3-[(3,4-dichlorophenyl)-(methylamino)methyl]pyridin-2-amine
CID 81492008
N-[(4-fluoro-3-methylphenyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 79721561
N-[(5-chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 114886567
5-chloro-3-[1-(ethylamino)-2-(4-methylphenyl)sulfanylethyl]pyridin-2-amine
CID 66065811
N-[(4-chlorophenyl)-(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103302959
5-chloro-3-[hydrazinyl(phenyl)methyl]pyridin-2-amine
CID 105199320
N-[(5-chloro-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854575
5-chloro-3-[4-methoxy-1-(propylamino)butyl]pyridin-2-amine
CID 65092647

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine?
The IUPAC name of 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine (CID 106848461) is 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine is CCCNC(c1ccc(SC)cc1)c1cc(Cl)cnc1N.
What is the InChIKey of 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine?
The InChIKey is VJDVHDVIFWIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-3-8-19-15(11-4-6-13(21-2)7-5-11)14-9-12(17)10-20-16(14)18/h4-7,9-10,15,19H,3,8H2,1-2H3,(H2,18,20).
What are the key properties of 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine?
5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine has a molecular weight of 321.88 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-methylsulfanylphenyl)-(propylamino)methyl]pyridin-2-amine is sourced from PubChem (CID 106848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).