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

C12H17ClN2S — CID 115683740

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H17ClN2S/c1-16-11-4-3-10(6-11)14-7-9-2-5-12(13)15-8-9/h2,5,8,10-11,14H,3-4,6-7H2,1H3
InChIKeyBMDFFWISBMCSDR-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.11
Rot. Bonds4

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

N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine (PubChem CID 115683740) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine
PubChem CID115683740
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H17ClN2S/c1-16-11-4-3-10(6-11)14-7-9-2-5-12(13)15-8-9/h2,5,8,10-11,14H,3-4,6-7H2,1H3
InChIKeyBMDFFWISBMCSDR-UHFFFAOYSA-N
XLogP3.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 103953607
N-[(6-chloro-3-pyridinyl)methyl]-3-methylcyclohexan-1-amine;hydrochloride
CID 115584748
N-[(4-tert-butylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701416
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]cyclopentan-1-amine
CID 103701377
N-[(4-ethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103675931
N-[(3-chloro-4-methylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122241
3-methylsulfanyl-N-(thiophen-3-ylmethyl)cyclopentan-1-amine
CID 115656335
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701466
3-methylsulfanyl-N-(pyridin-2-ylmethyl)cyclopentan-1-amine
CID 115656374
3-methylsulfanyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclopentan-1-amine
CID 115656347

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine (CID 115683740) is N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine is CSC1CCC(NCc2ccc(Cl)nc2)C1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is BMDFFWISBMCSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-16-11-4-3-10(6-11)14-7-9-2-5-12(13)15-8-9/h2,5,8,10-11,14H,3-4,6-7H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 256.80 g/mol, XLogP of 3.11, 4 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]-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 115683740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).