aniline;phenol

C30H31NO4 — CID 174726991

IUPACaniline;phenol
SMILESNc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C6H7N.4C6H6O/c5*7-6-4-2-1-3-5-6/h1-5H,7H2;4*1-5,7H
InChIKeyRJJDCQQETSTHHS-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.84
Rot. Bonds

About aniline;phenol

aniline;phenol (PubChem CID 174726991) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is aniline;phenol.

Molecular Properties

Compound Nameaniline;phenol
PubChem CID174726991
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameaniline;phenol
SMILESNc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C6H7N.4C6H6O/c5*7-6-4-2-1-3-5-6/h1-5H,7H2;4*1-5,7H
InChIKeyRJJDCQQETSTHHS-UHFFFAOYSA-N
XLogP6.84
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze aniline;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

aniline;benzene;phenol
CID 159610058
aniline;benzene;benzene-1,4-diol
CID 175585204
aniline;1,1'-biphenyl;phenol;hydroiodide
CID 172679592
4-(4-aminophenyl)aniline;phenol
CID 159428015
hydrazine;phenol
CID 70470344
aniline;methanol
CID 140536335
phenol;thiohydroxylamine
CID 175057417
CID 159904044
CID 159904044
aluminum phenol
CID 19023057
aniline;niobium
CID 161015220
neodymium;phenol
CID 154361260
CID 67496590
CID 67496590

Frequently Asked Questions

What is the IUPAC name of aniline;phenol?
The IUPAC name of aniline;phenol (CID 174726991) is aniline;phenol.
What is the SMILES notation for aniline;phenol?
The canonical SMILES for aniline;phenol is Nc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of aniline;phenol?
The InChIKey is RJJDCQQETSTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.4C6H6O/c5*7-6-4-2-1-3-5-6/h1-5H,7H2;4*1-5,7H.
What are the key properties of aniline;phenol?
aniline;phenol has a molecular weight of 469.58 g/mol, XLogP of 6.84, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;phenol is sourced from PubChem (CID 174726991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).