1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol

C16H25NOS — CID 60710821

IUPAC1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCCSc2ccccc2)CCCCCC1
InChIInChI=1S/C16H25NOS/c18-16(10-6-1-2-7-11-16)14-17-12-13-19-15-8-4-3-5-9-15/h3-5,8-9,17-18H,1-2,6-7,10-14H2
InChIKeyDXYNOABHSAZWJI-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.45
Rot. Bonds6

About 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol

1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol (PubChem CID 60710821) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol
PubChem CID60710821
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCCSc2ccccc2)CCCCCC1
InChIInChI=1S/C16H25NOS/c18-16(10-6-1-2-7-11-16)14-17-12-13-19-15-8-4-3-5-9-15/h3-5,8-9,17-18H,1-2,6-7,10-14H2
InChIKeyDXYNOABHSAZWJI-UHFFFAOYSA-N
XLogP3.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-methylcyclopentyl)methyl]-2-phenylsulfanylethanamine
CID 79222635
2-[1-[(2-phenylsulfanylethylamino)methyl]cyclopropyl]ethanol
CID 114756288
1-[(2-phenylethylamino)methyl]cyclopentan-1-ol
CID 65105220
1-[(2-phenoxyethylamino)methyl]cyclopentan-1-ol
CID 65111917
1-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 13448038
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
1-[[[(3R)-3-hydroxy-3-phenylpropyl]amino]methyl]cyclobutan-1-ol
CID 112742137
1-[(3-phenylprop-2-ynylamino)methyl]cyclohexan-1-ol
CID 65108630
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
1-[[3-(N-methylanilino)propylamino]methyl]cycloheptan-1-ol
CID 60710937
[1-(2-phenylsulfanylethyl)cyclohexyl]methanol
CID 79223958
1-[[(3-methyl-2-phenylbutyl)amino]methyl]cycloheptan-1-ol
CID 107876214

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol (CID 60710821) is 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol is OC1(CNCCSc2ccccc2)CCCCCC1.
What is the InChIKey of 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol?
The InChIKey is DXYNOABHSAZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c18-16(10-6-1-2-7-11-16)14-17-12-13-19-15-8-4-3-5-9-15/h3-5,8-9,17-18H,1-2,6-7,10-14H2.
What are the key properties of 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol?
1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenylsulfanylethylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 60710821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).