2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol

C16H25NOS — CID 104924871

IUPAC2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol
SMILESCCC(NC1CCCC(SC)C1)c1ccccc1O
InChIInChI=1S/C16H25NOS/c1-3-15(14-9-4-5-10-16(14)18)17-12-7-6-8-13(11-12)19-2/h4-5,9-10,12-13,15,17-18H,3,6-8,11H2,1-2H3
InChIKeyZTAQQVULTPPGMY-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.11
Rot. Bonds5

About 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol

2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol (PubChem CID 104924871) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol.

Molecular Properties

Compound Name2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol
PubChem CID104924871
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol
SMILESCCC(NC1CCCC(SC)C1)c1ccccc1O
InChIInChI=1S/C16H25NOS/c1-3-15(14-9-4-5-10-16(14)18)17-12-7-6-8-13(11-12)19-2/h4-5,9-10,12-13,15,17-18H,3,6-8,11H2,1-2H3
InChIKeyZTAQQVULTPPGMY-UHFFFAOYSA-N
XLogP4.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol?
The IUPAC name of 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol (CID 104924871) is 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol.
What is the SMILES notation for 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol?
The canonical SMILES for 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol is CCC(NC1CCCC(SC)C1)c1ccccc1O.
What is the InChIKey of 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol?
The InChIKey is ZTAQQVULTPPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-15(14-9-4-5-10-16(14)18)17-12-7-6-8-13(11-12)19-2/h4-5,9-10,12-13,15,17-18H,3,6-8,11H2,1-2H3.
What are the key properties of 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol?
2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol has a molecular weight of 279.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylsulfanylcyclohexyl)amino]propyl]phenol is sourced from PubChem (CID 104924871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).