aniline;1-phenylpropane-1,1-diol

C15H19NO2 — CID 159835517

IUPACaniline;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C9H12O2.C6H7N/c1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,7H2
InChIKeyNOACLMYUJZAGKU-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.50
Rot. Bonds2

About aniline;1-phenylpropane-1,1-diol

aniline;1-phenylpropane-1,1-diol (PubChem CID 159835517) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is aniline;1-phenylpropane-1,1-diol.

Molecular Properties

Compound Nameaniline;1-phenylpropane-1,1-diol
PubChem CID159835517
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameaniline;1-phenylpropane-1,1-diol
SMILESCCC(O)(O)c1ccccc1.Nc1ccccc1
InChIInChI=1S/C9H12O2.C6H7N/c1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,7H2
InChIKeyNOACLMYUJZAGKU-UHFFFAOYSA-N
XLogP2.50
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze aniline;1-phenylpropane-1,1-diol 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

carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612
1-phenylpropane-1,1-diol;tetrakis(hydroxymethyl)phosphanium
CID 174332580
aniline;ethanol
CID 22137766
aniline;2,3-dimethylbutane-2,3-diol
CID 174954079
aniline;methanol
CID 140536335
4-hydroxybenzaldehyde;1-phenylpropane-1,1-diol
CID 174730907
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
1-(2-aminophenyl)propane-1,1-diol
CID 67410259
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
bis(1H-benzimidazole);1-phenylpropane-1,1-diol;dihydrochloride
CID 174798062
(2R)-4-(4-aminophenyl)-2-phenylbutan-2-ol
CID 175022996

Frequently Asked Questions

What is the IUPAC name of aniline;1-phenylpropane-1,1-diol?
The IUPAC name of aniline;1-phenylpropane-1,1-diol (CID 159835517) is aniline;1-phenylpropane-1,1-diol.
What is the SMILES notation for aniline;1-phenylpropane-1,1-diol?
The canonical SMILES for aniline;1-phenylpropane-1,1-diol is CCC(O)(O)c1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;1-phenylpropane-1,1-diol?
The InChIKey is NOACLMYUJZAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H7N/c1-2-9(10,11)8-6-4-3-5-7-8;7-6-4-2-1-3-5-6/h3-7,10-11H,2H2,1H3;1-5H,7H2.
What are the key properties of aniline;1-phenylpropane-1,1-diol?
aniline;1-phenylpropane-1,1-diol has a molecular weight of 245.32 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-phenylpropane-1,1-diol is sourced from PubChem (CID 159835517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).