3-(3,4-diaminophenyl)benzaldehyde

C13H12N2O — CID 154095647

IUPAC3-(3,4-diaminophenyl)benzaldehyde
SMILESNc1ccc(-c2cccc(C=O)c2)cc1N
InChIInChI=1S/C13H12N2O/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-8H,14-15H2
InChIKeyYZNWFVPVWZHLJP-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.33
Rot. Bonds2

About 3-(3,4-diaminophenyl)benzaldehyde

3-(3,4-diaminophenyl)benzaldehyde (PubChem CID 154095647) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-(3,4-diaminophenyl)benzaldehyde.

Molecular Properties

Compound Name3-(3,4-diaminophenyl)benzaldehyde
PubChem CID154095647
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-(3,4-diaminophenyl)benzaldehyde
SMILESNc1ccc(-c2cccc(C=O)c2)cc1N
InChIInChI=1S/C13H12N2O/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-8H,14-15H2
InChIKeyYZNWFVPVWZHLJP-UHFFFAOYSA-N
XLogP2.33
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-5-methylphenyl)benzaldehyde
CID 165490031
3-(4-nitrophenyl)benzaldehyde
CID 46193459
3-(4-amino-2,6-dimethylphenyl)benzaldehyde
CID 143071394
3-(3,5-dichlorophenyl)benzaldehyde
CID 2758152
[4-(3-formylphenyl)phenyl]boronic acid
CID 23005401
4-phenylbenzene-1,2-diamine;dihydrochloride
CID 53439687
4-(3-chlorophenyl)benzene-1,2-diamine
CID 13007821
aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine
CID 160814118
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzaldehyde
CID 83655086
3-pyrimidin-2-ylbenzaldehyde
CID 22630818
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(4-cyclohexylphenyl)benzaldehyde
CID 63424597

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diaminophenyl)benzaldehyde?
The IUPAC name of 3-(3,4-diaminophenyl)benzaldehyde (CID 154095647) is 3-(3,4-diaminophenyl)benzaldehyde.
What is the SMILES notation for 3-(3,4-diaminophenyl)benzaldehyde?
The canonical SMILES for 3-(3,4-diaminophenyl)benzaldehyde is Nc1ccc(-c2cccc(C=O)c2)cc1N.
What is the InChIKey of 3-(3,4-diaminophenyl)benzaldehyde?
The InChIKey is YZNWFVPVWZHLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-8H,14-15H2.
What are the key properties of 3-(3,4-diaminophenyl)benzaldehyde?
3-(3,4-diaminophenyl)benzaldehyde has a molecular weight of 212.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diaminophenyl)benzaldehyde is sourced from PubChem (CID 154095647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).