N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine

C17H27NO2S — CID 142978519

IUPACN-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine
SMILESCOc1ccc(C(C)C2(NCCCSO)CCCC2)cc1
InChIInChI=1S/C17H27NO2S/c1-14(15-6-8-16(20-2)9-7-15)17(10-3-4-11-17)18-12-5-13-21-19/h6-9,14,18-19H,3-5,10-13H2,1-2H3
InChIKeyAZALSJPAEWKKQC-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.30
Rot. Bonds8

About N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine

N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine (PubChem CID 142978519) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine.

Molecular Properties

Compound NameN-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine
PubChem CID142978519
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine
SMILESCOc1ccc(C(C)C2(NCCCSO)CCCC2)cc1
InChIInChI=1S/C17H27NO2S/c1-14(15-6-8-16(20-2)9-7-15)17(10-3-4-11-17)18-12-5-13-21-19/h6-9,14,18-19H,3-5,10-13H2,1-2H3
InChIKeyAZALSJPAEWKKQC-UHFFFAOYSA-N
XLogP4.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine
CID 143275279
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
1-(aminomethyl)-N-[1-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 66197186
3-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115900079
1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
CID 60760535
2-(1-aminocyclopentyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81363183
1-(aminomethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 115448741
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[2-amino-2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 57165649
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
CID 62584307
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine?
The IUPAC name of N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine (CID 142978519) is N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine.
What is the SMILES notation for N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine?
The canonical SMILES for N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine is COc1ccc(C(C)C2(NCCCSO)CCCC2)cc1.
What is the InChIKey of N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine?
The InChIKey is AZALSJPAEWKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14(15-6-8-16(20-2)9-7-15)17(10-3-4-11-17)18-12-5-13-21-19/h6-9,14,18-19H,3-5,10-13H2,1-2H3.
What are the key properties of N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine?
N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxysulfanylpropyl)-1-[1-(4-methoxyphenyl)ethyl]cyclopentan-1-amine is sourced from PubChem (CID 142978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).