N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

C11H17ClN2S — CID 115683712

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc(Cl)nc1
InChIInChI=1S/C11H17ClN2S/c1-15-7-3-2-6-13-8-10-4-5-11(12)14-9-10/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyAJWUSVYEORMDJB-UHFFFAOYSA-N
MW244.79 g/mol
LogP2.97
Rot. Bonds7

About N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115683712) has the molecular formula C11H17ClN2S and a molecular weight of 244.79 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115683712
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc(Cl)nc1
InChIInChI=1S/C11H17ClN2S/c1-15-7-3-2-6-13-8-10-4-5-11(12)14-9-10/h4-5,9,13H,2-3,6-8H2,1H3
InChIKeyAJWUSVYEORMDJB-UHFFFAOYSA-N
XLogP2.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
N-[(6-methoxy-3-pyridinyl)methyl]-3-methylsulfanylpropan-1-amine
CID 28712781
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
N-[(6-chloro-3-pyridinyl)methyl]-2-propan-2-yloxyethanamine
CID 104588324
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115683712) is N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is AJWUSVYEORMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-15-7-3-2-6-13-8-10-4-5-11(12)14-9-10/h4-5,9,13H,2-3,6-8H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 244.79 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115683712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).