3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol

C11H17ClN2OS — CID 115644851

IUPAC3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2OS/c1-16-8-10(4-6-15)14-7-9-3-2-5-13-11(9)12/h2-3,5,10,14-15H,4,6-8H2,1H3
InChIKeyHXKMNJWLZTUHHB-UHFFFAOYSA-N
MW260.79 g/mol
LogP1.94
Rot. Bonds7

About 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol

3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115644851) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115644851
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2OS/c1-16-8-10(4-6-15)14-7-9-3-2-5-13-11(9)12/h2-3,5,10,14-15H,4,6-8H2,1H3
InChIKeyHXKMNJWLZTUHHB-UHFFFAOYSA-N
XLogP1.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
N-[(2-chloro-3-pyridinyl)methyl]propan-2-amine;hydrochloride
CID 115614136
N-[(2-chloro-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 115614185
3-[(2-chloroimidazo[1,2-a]pyridin-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449659
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
CID 115644875
3-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449599
4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol
CID 111449772
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
3-(1-benzothiophen-3-ylmethylamino)-4-methylsulfanylbutan-1-ol
CID 111449640
3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449651
N-[(2-chloro-3-pyridinyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757397
N-[(2-chloro-3-pyridinyl)methyl]-4-methylhexan-2-amine
CID 115656031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol (CID 115644851) is 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol is CSCC(CCO)NCc1cccnc1Cl.
What is the InChIKey of 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is HXKMNJWLZTUHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2OS/c1-16-8-10(4-6-15)14-7-9-3-2-5-13-11(9)12/h2-3,5,10,14-15H,4,6-8H2,1H3.
What are the key properties of 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol?
3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 260.79 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115644851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).