3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol

C22H29NO — CID 163856195

IUPAC3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol
SMILESOc1cccc(NC2CCC(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29NO/c24-22-12-6-11-21(17-22)23-20-15-13-19(14-16-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,17,19-20,23-24H,4-5,9-10,13-16H2
InChIKeyOYMZXQPJROEKIV-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.78
Rot. Bonds7

About 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol

3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol (PubChem CID 163856195) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol.

Molecular Properties

Compound Name3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol
PubChem CID163856195
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol
SMILESOc1cccc(NC2CCC(CCCCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29NO/c24-22-12-6-11-21(17-22)23-20-15-13-19(14-16-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,17,19-20,23-24H,4-5,9-10,13-16H2
InChIKeyOYMZXQPJROEKIV-UHFFFAOYSA-N
XLogP5.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol?
The IUPAC name of 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol (CID 163856195) is 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol.
What is the SMILES notation for 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol?
The canonical SMILES for 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol is Oc1cccc(NC2CCC(CCCCc3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol?
The InChIKey is OYMZXQPJROEKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c24-22-12-6-11-21(17-22)23-20-15-13-19(14-16-20)10-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,11-12,17,19-20,23-24H,4-5,9-10,13-16H2.
What are the key properties of 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol?
3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol has a molecular weight of 323.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-phenylbutyl)cyclohexyl]amino]phenol is sourced from PubChem (CID 163856195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).