aniline;benzene-1,4-diol;2-methylaniline

C19H22N2O2 — CID 134248638

IUPACaniline;benzene-1,4-diol;2-methylaniline
SMILESCc1ccccc1N.Nc1ccccc1.Oc1ccc(O)cc1
InChIInChI=1S/C7H9N.C6H7N.C6H6O2/c1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h2-5H,8H2,1H3;1-5H,7H2;1-4,7-8H
InChIKeyDNXYYMKHGNSQDS-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.94
Rot. Bonds

About aniline;benzene-1,4-diol;2-methylaniline

aniline;benzene-1,4-diol;2-methylaniline (PubChem CID 134248638) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is aniline;benzene-1,4-diol;2-methylaniline.

Molecular Properties

Compound Nameaniline;benzene-1,4-diol;2-methylaniline
PubChem CID134248638
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nameaniline;benzene-1,4-diol;2-methylaniline
SMILESCc1ccccc1N.Nc1ccccc1.Oc1ccc(O)cc1
InChIInChI=1S/C7H9N.C6H7N.C6H6O2/c1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h2-5H,8H2,1H3;1-5H,7H2;1-4,7-8H
InChIKeyDNXYYMKHGNSQDS-UHFFFAOYSA-N
XLogP3.94
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze aniline;benzene-1,4-diol;2-methylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aniline;benzene-1,4-diol;2-methylaniline?
The IUPAC name of aniline;benzene-1,4-diol;2-methylaniline (CID 134248638) is aniline;benzene-1,4-diol;2-methylaniline.
What is the SMILES notation for aniline;benzene-1,4-diol;2-methylaniline?
The canonical SMILES for aniline;benzene-1,4-diol;2-methylaniline is Cc1ccccc1N.Nc1ccccc1.Oc1ccc(O)cc1.
What is the InChIKey of aniline;benzene-1,4-diol;2-methylaniline?
The InChIKey is DNXYYMKHGNSQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H7N.C6H6O2/c1-6-4-2-3-5-7(6)8;7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5/h2-5H,8H2,1H3;1-5H,7H2;1-4,7-8H.
What are the key properties of aniline;benzene-1,4-diol;2-methylaniline?
aniline;benzene-1,4-diol;2-methylaniline has a molecular weight of 310.40 g/mol, XLogP of 3.94, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;benzene-1,4-diol;2-methylaniline is sourced from PubChem (CID 134248638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).