N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

C11H17ClN2S — CID 115639168

IUPACN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2S/c1-15-8-3-2-6-13-9-10-5-4-7-14-11(10)12/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyGIPRGNCDAQUKIR-UHFFFAOYSA-N
MW244.79 g/mol
LogP2.97
Rot. Bonds7

About N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639168) 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-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639168
Molecular FormulaC11H17ClN2S
Molecular Weight244.79 g/mol
Exact Mass244.08
IUPAC NameN-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccnc1Cl
InChIInChI=1S/C11H17ClN2S/c1-15-8-3-2-6-13-9-10-5-4-7-14-11(10)12/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyGIPRGNCDAQUKIR-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-[(2-chloro-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 115614135
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
N-[(2-chloro-3-pyridinyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757397
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
1-(2-chloro-3-pyridinyl)-N-[(2-methylphenyl)methyl]methanamine
CID 83303844
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
3-[(2-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115641584
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639168) is N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cccnc1Cl.
What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is GIPRGNCDAQUKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2S/c1-15-8-3-2-6-13-9-10-5-4-7-14-11(10)12/h4-5,7,13H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(2-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-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).