N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine

C16H25NO2S — CID 64654833

IUPACN-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)C2CCCC2)c1
InChIInChI=1S/C16H25NO2S/c1-3-17-11-13-8-9-16(19-2)14(10-13)12-20(18)15-6-4-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3
InChIKeyHQKWEOHJHYBVGS-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.00
Rot. Bonds7

About N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine

N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine (PubChem CID 64654833) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
PubChem CID64654833
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CS(=O)C2CCCC2)c1
InChIInChI=1S/C16H25NO2S/c1-3-17-11-13-8-9-16(19-2)14(10-13)12-20(18)15-6-4-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3
InChIKeyHQKWEOHJHYBVGS-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
CID 55179443
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313
N-[[4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62019466
N-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 110781731
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
methyl 2-[[5-(ethylaminomethyl)-2-methoxyphenyl]methylsulfanyl]acetate
CID 64613327
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 62017038
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine (CID 64654833) is N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CS(=O)C2CCCC2)c1.
What is the InChIKey of N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is HQKWEOHJHYBVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-17-11-13-8-9-16(19-2)14(10-13)12-20(18)15-6-4-5-7-15/h8-10,15,17H,3-7,11-12H2,1-2H3.
What are the key properties of N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine?
N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 295.45 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopentylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 64654833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).