N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C16H24ClNOS — CID 81160113

IUPACN-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClNOS/c1-19-9-8-18-11-14-6-7-16(15(17)10-14)20-12-13-4-2-3-5-13/h6-7,10,13,18H,2-5,8-9,11-12H2,1H3
InChIKeyWPZRISPAQGXZOE-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.36
Rot. Bonds8

About N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81160113) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81160113
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC NameN-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC2CCCC2)c(Cl)c1
InChIInChI=1S/C16H24ClNOS/c1-19-9-8-18-11-14-6-7-16(15(17)10-14)20-12-13-4-2-3-5-13/h6-7,10,13,18H,2-5,8-9,11-12H2,1H3
InChIKeyWPZRISPAQGXZOE-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclopentylethanamine
CID 65021377
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-(cyclopentylmethoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63057311
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 81160113) is N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SCC2CCCC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is WPZRISPAQGXZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-19-9-8-18-11-14-6-7-16(15(17)10-14)20-12-13-4-2-3-5-13/h6-7,10,13,18H,2-5,8-9,11-12H2,1H3.
What are the key properties of N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 313.89 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81160113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).