3-anilino-2-phenylbutanal

C16H17NO — CID 155933998

IUPAC3-anilino-2-phenylbutanal
SMILESCC(Nc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C16H17NO/c1-13(17-15-10-6-3-7-11-15)16(12-18)14-8-4-2-5-9-14/h2-13,16-17H,1H3
InChIKeyRGJJRBIIPPXQMY-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.47
Rot. Bonds5

About 3-anilino-2-phenylbutanal

3-anilino-2-phenylbutanal (PubChem CID 155933998) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-anilino-2-phenylbutanal.

Molecular Properties

Compound Name3-anilino-2-phenylbutanal
PubChem CID155933998
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-anilino-2-phenylbutanal
SMILESCC(Nc1ccccc1)C(C=O)c1ccccc1
InChIInChI=1S/C16H17NO/c1-13(17-15-10-6-3-7-11-15)16(12-18)14-8-4-2-5-9-14/h2-13,16-17H,1H3
InChIKeyRGJJRBIIPPXQMY-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-anilinobutan-2-ol
CID 13494330
(E,2S,3R)-2,3-diphenylhex-4-enal
CID 101207780
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
1-anilinoethanol;hydrate
CID 173450384
2-methyl-3-phenylbutanal
CID 3024886
3-anilino-2-methylidenebutanal
CID 71490477
3,3-diethoxy-2-phenylpropanal
CID 174566751
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
3-anilino-2-(2-sulfanyloxybenzoyl)butanal
CID 162530732
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
acetaldehyde;2-anilinopropanoyl chloride
CID 174623203
(2R,3S)-3-amino-2-phenylpent-4-enal
CID 170084967

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-phenylbutanal?
The IUPAC name of 3-anilino-2-phenylbutanal (CID 155933998) is 3-anilino-2-phenylbutanal.
What is the SMILES notation for 3-anilino-2-phenylbutanal?
The canonical SMILES for 3-anilino-2-phenylbutanal is CC(Nc1ccccc1)C(C=O)c1ccccc1.
What is the InChIKey of 3-anilino-2-phenylbutanal?
The InChIKey is RGJJRBIIPPXQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-13(17-15-10-6-3-7-11-15)16(12-18)14-8-4-2-5-9-14/h2-13,16-17H,1H3.
What are the key properties of 3-anilino-2-phenylbutanal?
3-anilino-2-phenylbutanal has a molecular weight of 239.32 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-phenylbutanal is sourced from PubChem (CID 155933998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).