4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal

C17H17NO — CID 174557828

IUPAC4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal
SMILESNCc1ccc(CC=C(C=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO/c18-12-15-8-6-14(7-9-15)10-11-17(13-19)16-4-2-1-3-5-16/h1-9,11,13H,10,12,18H2
InChIKeyPBEQLTJJPIOTSG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.97
Rot. Bonds5

About 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal

4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal (PubChem CID 174557828) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal
PubChem CID174557828
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal
SMILESNCc1ccc(CC=C(C=O)c2ccccc2)cc1
InChIInChI=1S/C17H17NO/c18-12-15-8-6-14(7-9-15)10-11-17(13-19)16-4-2-1-3-5-16/h1-9,11,13H,10,12,18H2
InChIKeyPBEQLTJJPIOTSG-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.97
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 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal 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

4-Benzylbenzamide
CID 21920336
4-Phenylbenzamide
CID 602506
[1,1'-Biphenyl]-4-carboxamide, 4'-pentyl-
CID 105479
4-(4-Pentylcyclohexyl)benzamide
CID 1736061
2,7-Bis-(4-diaminomethyl-benzylidene)-cycloheptanone
CID 10474680
4-(4-Propyl-cyclohexyl)-benzamide
CID 759247
Desylamine
CID 13446
(4-(Aminomethyl)phenyl)(phenyl)methanone hydrochloride
CID 2760962
4-(Aminomethyl)-benzaldehyde
CID 22929228
(4-(Aminomethyl)phenyl)(phenyl)methanone
CID 2760963
4-(3-Phenylpropyl)benzamide
CID 122184328
(Z)-4-amino-1,3-diphenylbut-2-en-1-one
CID 141444019

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal (CID 174557828) is 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal is NCc1ccc(CC=C(C=O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal?
The InChIKey is PBEQLTJJPIOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c18-12-15-8-6-14(7-9-15)10-11-17(13-19)16-4-2-1-3-5-16/h1-9,11,13H,10,12,18H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal?
4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal has a molecular weight of 251.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal is sourced from PubChem (CID 174557828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).