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

C16H25NOS — CID 63814246

IUPACN-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC2CCCC2)cc1
InChIInChI=1S/C16H25NOS/c1-18-11-10-17-12-14-6-8-16(9-7-14)19-13-15-4-2-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3
InChIKeyIFPRVVFAXVGYLM-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.70
Rot. Bonds8

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

N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63814246) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63814246
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC2CCCC2)cc1
InChIInChI=1S/C16H25NOS/c1-18-11-10-17-12-14-6-8-16(9-7-14)19-13-15-4-2-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3
InChIKeyIFPRVVFAXVGYLM-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.70
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-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
N-(cyclopentylmethyl)-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63630737
2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
CID 114476934
2-cyclopentyl-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 60732889
2-methoxy-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 66347560
2-methoxy-N-[[4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 63809189
N-[[3-(cyclopentylmethoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63057311
ethyl 2-[4-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 55240397
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430

Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 63814246) is N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SCC2CCCC2)cc1.
What is the InChIKey of N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is IFPRVVFAXVGYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-18-11-10-17-12-14-6-8-16(9-7-14)19-13-15-4-2-3-5-15/h6-9,15,17H,2-5,10-13H2,1H3.
What are the key properties of N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 279.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63814246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).