4-(3,4-diamino-5-methylphenyl)but-3-enal

C11H14N2O — CID 170481817

IUPAC4-(3,4-diamino-5-methylphenyl)but-3-enal
SMILESCc1cc(C=CCC=O)cc(N)c1N
InChIInChI=1S/C11H14N2O/c1-8-6-9(4-2-3-5-14)7-10(12)11(8)13/h2,4-7H,3,12-13H2,1H3
InChIKeyDTISLDLSRUOXQD-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.76
Rot. Bonds3

About 4-(3,4-diamino-5-methylphenyl)but-3-enal

4-(3,4-diamino-5-methylphenyl)but-3-enal (PubChem CID 170481817) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-(3,4-diamino-5-methylphenyl)but-3-enal.

Molecular Properties

Compound Name4-(3,4-diamino-5-methylphenyl)but-3-enal
PubChem CID170481817
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-(3,4-diamino-5-methylphenyl)but-3-enal
SMILESCc1cc(C=CCC=O)cc(N)c1N
InChIInChI=1S/C11H14N2O/c1-8-6-9(4-2-3-5-14)7-10(12)11(8)13/h2,4-7H,3,12-13H2,1H3
InChIKeyDTISLDLSRUOXQD-UHFFFAOYSA-N
XLogP1.76
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diamino-5-methylphenyl)but-3-enal?
The IUPAC name of 4-(3,4-diamino-5-methylphenyl)but-3-enal (CID 170481817) is 4-(3,4-diamino-5-methylphenyl)but-3-enal.
What is the SMILES notation for 4-(3,4-diamino-5-methylphenyl)but-3-enal?
The canonical SMILES for 4-(3,4-diamino-5-methylphenyl)but-3-enal is Cc1cc(C=CCC=O)cc(N)c1N.
What is the InChIKey of 4-(3,4-diamino-5-methylphenyl)but-3-enal?
The InChIKey is DTISLDLSRUOXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-6-9(4-2-3-5-14)7-10(12)11(8)13/h2,4-7H,3,12-13H2,1H3.
What are the key properties of 4-(3,4-diamino-5-methylphenyl)but-3-enal?
4-(3,4-diamino-5-methylphenyl)but-3-enal has a molecular weight of 190.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diamino-5-methylphenyl)but-3-enal is sourced from PubChem (CID 170481817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).