3-anilino-2-methylidenebutanal

C11H13NO — CID 71490477

IUPAC3-anilino-2-methylidenebutanal
SMILESC=C(C=O)C(C)Nc1ccccc1
InChIInChI=1S/C11H13NO/c1-9(8-13)10(2)12-11-6-4-3-5-7-11/h3-8,10,12H,1H2,2H3
InChIKeyGYTTWFKLAXXTHG-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.24
Rot. Bonds4

About 3-anilino-2-methylidenebutanal

3-anilino-2-methylidenebutanal (PubChem CID 71490477) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-anilino-2-methylidenebutanal.

Molecular Properties

Compound Name3-anilino-2-methylidenebutanal
PubChem CID71490477
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-anilino-2-methylidenebutanal
SMILESC=C(C=O)C(C)Nc1ccccc1
InChIInChI=1S/C11H13NO/c1-9(8-13)10(2)12-11-6-4-3-5-7-11/h3-8,10,12H,1H2,2H3
InChIKeyGYTTWFKLAXXTHG-UHFFFAOYSA-N
XLogP2.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-anilino-2-methylidenebutanal 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

acetaldehyde;2-anilinopropanoyl chloride
CID 174623203
2-anilinopropanoic acid;hydrochloride
CID 19096756
(2R)-2-anilinopropanoate
CID 6946450
2-anilinopropanoate
CID 19754798
(2S)-2-anilinopropanethioic S-acid
CID 87999378
methyl 2-anilinopropanoate
CID 3417283
2-anilino-1-phenylpropan-1-one
CID 577481
(2S)-2-anilino-N-tert-butylpropanamide
CID 28840351
1-anilinoethanol;hydrate
CID 173450384
N-acetyl-2-anilino-N-hydroxypropanamide
CID 174456940
2-anilino-N'-hydroxypropanimidamide
CID 77025272
2-anilino-N-(cyanomethyl)propanamide
CID 23467229

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-methylidenebutanal?
The IUPAC name of 3-anilino-2-methylidenebutanal (CID 71490477) is 3-anilino-2-methylidenebutanal.
What is the SMILES notation for 3-anilino-2-methylidenebutanal?
The canonical SMILES for 3-anilino-2-methylidenebutanal is C=C(C=O)C(C)Nc1ccccc1.
What is the InChIKey of 3-anilino-2-methylidenebutanal?
The InChIKey is GYTTWFKLAXXTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(8-13)10(2)12-11-6-4-3-5-7-11/h3-8,10,12H,1H2,2H3.
What are the key properties of 3-anilino-2-methylidenebutanal?
3-anilino-2-methylidenebutanal has a molecular weight of 175.23 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-methylidenebutanal is sourced from PubChem (CID 71490477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).