N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine

C11H17ClN2S — CID 115639950

IUPACN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2S/c1-9(5-7-15-2)14-8-10-4-3-6-13-11(10)12/h3-4,6,9,14H,5,7-8H2,1-2H3
InChIKeyAAKZROQHBRFYRR-UHFFFAOYSA-N
MW244.79 g/mol
LogP2.97
Rot. Bonds6

About N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine

N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115639950) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID115639950
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2S/c1-9(5-7-15-2)14-8-10-4-3-6-13-11(10)12/h3-4,6,9,14H,5,7-8H2,1-2H3
InChIKeyAAKZROQHBRFYRR-UHFFFAOYSA-N
XLogP2.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115644851
2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
N-[(2-chloro-3-pyridinyl)methyl]-4-methylhexan-2-amine
CID 115656031
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639168
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
2-chloro-N-(4-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 115641407
N-[(2-chloro-3-pyridinyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757397
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
CID 115644875
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine (CID 115639950) is N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCc1cccnc1Cl.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is AAKZROQHBRFYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-9(5-7-15-2)14-8-10-4-3-6-13-11(10)12/h3-4,6,9,14H,5,7-8H2,1-2H3.
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 244.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115639950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).