3-(N-benzylanilino)prop-2-enal

C16H15NO — CID 71326354

IUPAC3-(N-benzylanilino)prop-2-enal
SMILESO=CC=CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO/c18-13-7-12-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-13H,14H2
InChIKeyXZQJKKIWMKYLGP-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.41
Rot. Bonds5

About 3-(N-benzylanilino)prop-2-enal

3-(N-benzylanilino)prop-2-enal (PubChem CID 71326354) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(N-benzylanilino)prop-2-enal.

Molecular Properties

Compound Name3-(N-benzylanilino)prop-2-enal
PubChem CID71326354
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-(N-benzylanilino)prop-2-enal
SMILESO=CC=CN(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15NO/c18-13-7-12-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-13H,14H2
InChIKeyXZQJKKIWMKYLGP-UHFFFAOYSA-N
XLogP3.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-benzyl-4-methylanilino)prop-2-enal
CID 71326352
4-[(N-buta-1,3-dienylanilino)methyl]-N-hydroxybenzamide
CID 123743489
2-[(N-benzylanilino)methylidene]propanedinitrile
CID 21489632
4-(N-benzyl-4-formylanilino)benzaldehyde
CID 18955916
N,N-dibenzylaniline
CID 139071697
N-benzyl-N-[(E)-2-(1-phenyltetrazol-5-yl)ethenyl]aniline
CID 14439386
(2S)-2-[benzyl-[(E)-3-oxoprop-1-enyl]amino]-4-methylpentanoic acid
CID 87531023
N-benzyl-1-phenyl-N-silylmethanamine
CID 173404902
N-benzyl-N-phenylhydroxylamine
CID 10241871
N-phenyl-N-propylformamide
CID 19362602
N-[[4-[[bis(2-phenylethyl)amino]methyl]phenyl]methyl]-2-phenyl-N-(2-phenylethyl)ethanamine
CID 59482591
N-benzyl-N-(1,3-thiazol-2-yl)formamide
CID 88636518

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzylanilino)prop-2-enal?
The IUPAC name of 3-(N-benzylanilino)prop-2-enal (CID 71326354) is 3-(N-benzylanilino)prop-2-enal.
What is the SMILES notation for 3-(N-benzylanilino)prop-2-enal?
The canonical SMILES for 3-(N-benzylanilino)prop-2-enal is O=CC=CN(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(N-benzylanilino)prop-2-enal?
The InChIKey is XZQJKKIWMKYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c18-13-7-12-17(16-10-5-2-6-11-16)14-15-8-3-1-4-9-15/h1-13H,14H2.
What are the key properties of 3-(N-benzylanilino)prop-2-enal?
3-(N-benzylanilino)prop-2-enal has a molecular weight of 237.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzylanilino)prop-2-enal is sourced from PubChem (CID 71326354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).