3-(N-benzyl-4-methylanilino)prop-2-enal

C17H17NO — CID 71326352

IUPAC3-(N-benzyl-4-methylanilino)prop-2-enal
SMILESCc1ccc(N(C=CC=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO/c1-15-8-10-17(11-9-15)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyNFUKXPYUKADHQV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.71
Rot. Bonds5

About 3-(N-benzyl-4-methylanilino)prop-2-enal

3-(N-benzyl-4-methylanilino)prop-2-enal (PubChem CID 71326352) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(N-benzyl-4-methylanilino)prop-2-enal.

Molecular Properties

Compound Name3-(N-benzyl-4-methylanilino)prop-2-enal
PubChem CID71326352
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-(N-benzyl-4-methylanilino)prop-2-enal
SMILESCc1ccc(N(C=CC=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H17NO/c1-15-8-10-17(11-9-15)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-13H,14H2,1H3
InChIKeyNFUKXPYUKADHQV-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-4-methylanilino)prop-2-enal?
The IUPAC name of 3-(N-benzyl-4-methylanilino)prop-2-enal (CID 71326352) is 3-(N-benzyl-4-methylanilino)prop-2-enal.
What is the SMILES notation for 3-(N-benzyl-4-methylanilino)prop-2-enal?
The canonical SMILES for 3-(N-benzyl-4-methylanilino)prop-2-enal is Cc1ccc(N(C=CC=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(N-benzyl-4-methylanilino)prop-2-enal?
The InChIKey is NFUKXPYUKADHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-15-8-10-17(11-9-15)18(12-5-13-19)14-16-6-3-2-4-7-16/h2-13H,14H2,1H3.
What are the key properties of 3-(N-benzyl-4-methylanilino)prop-2-enal?
3-(N-benzyl-4-methylanilino)prop-2-enal has a molecular weight of 251.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-4-methylanilino)prop-2-enal is sourced from PubChem (CID 71326352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).