3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol

C17H28N2OS — CID 143981682

IUPAC3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(NSCCC2CCCCC2)c1
InChIInChI=1S/C17H28N2OS/c18-11-9-17(20)15-7-4-8-16(13-15)19-21-12-10-14-5-2-1-3-6-14/h4,7-8,13-14,17,19-20H,1-3,5-6,9-12,18H2
InChIKeyYSDJPIQRHGBBGK-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.10
Rot. Bonds8

About 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol

3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol (PubChem CID 143981682) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol
PubChem CID143981682
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol
SMILESNCCC(O)c1cccc(NSCCC2CCCCC2)c1
InChIInChI=1S/C17H28N2OS/c18-11-9-17(20)15-7-4-8-16(13-15)19-21-12-10-14-5-2-1-3-6-14/h4,7-8,13-14,17,19-20H,1-3,5-6,9-12,18H2
InChIKeyYSDJPIQRHGBBGK-UHFFFAOYSA-N
XLogP4.10
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 90903545
3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-ol
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cis-(1R,3S)-3-[[3-[(1R)-3-amino-1-hydroxypropyl]phenoxy]methyl]cyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol (CID 143981682) is 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol is NCCC(O)c1cccc(NSCCC2CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol?
The InChIKey is YSDJPIQRHGBBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c18-11-9-17(20)15-7-4-8-16(13-15)19-21-12-10-14-5-2-1-3-6-14/h4,7-8,13-14,17,19-20H,1-3,5-6,9-12,18H2.
What are the key properties of 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol?
3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol has a molecular weight of 308.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2-cyclohexylethylsulfanylamino)phenyl]propan-1-ol is sourced from PubChem (CID 143981682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).