3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol

C21H26N2O2 — CID 174748348

IUPAC3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol
SMILESCCCC1=CCC(O)(O)C=C1.Nc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2.C9H14O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-8-4-6-9(10,11)7-5-8/h1-8H,13-14H2;4-6,10-11H,2-3,7H2,1H3
InChIKeyRHKKCZSHGINYIY-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.87
Rot. Bonds3

About 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol

3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol (PubChem CID 174748348) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol
PubChem CID174748348
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol
SMILESCCCC1=CCC(O)(O)C=C1.Nc1cccc(-c2ccccc2)c1N
InChIInChI=1S/C12H12N2.C9H14O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-8-4-6-9(10,11)7-5-8/h1-8H,13-14H2;4-6,10-11H,2-3,7H2,1H3
InChIKeyRHKKCZSHGINYIY-UHFFFAOYSA-N
XLogP3.87
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol (CID 174748348) is 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol is CCCC1=CCC(O)(O)C=C1.Nc1cccc(-c2ccccc2)c1N.
What is the InChIKey of 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is RHKKCZSHGINYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C9H14O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;1-2-3-8-4-6-9(10,11)7-5-8/h1-8H,13-14H2;4-6,10-11H,2-3,7H2,1H3.
What are the key properties of 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol?
3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 338.45 g/mol, XLogP of 3.87, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzene-1,2-diamine;4-propylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 174748348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).