4-[3-(methylaminomethyl)phenyl]but-3-enal

C12H15NO — CID 170481882

IUPAC4-[3-(methylaminomethyl)phenyl]but-3-enal
SMILESCNCc1cccc(C=CCC=O)c1
InChIInChI=1S/C12H15NO/c1-13-10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-9,13H,3,10H2,1H3
InChIKeyBCKYUFGGCQVYBV-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.01
Rot. Bonds5

About 4-[3-(methylaminomethyl)phenyl]but-3-enal

4-[3-(methylaminomethyl)phenyl]but-3-enal (PubChem CID 170481882) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-[3-(methylaminomethyl)phenyl]but-3-enal.

Molecular Properties

Compound Name4-[3-(methylaminomethyl)phenyl]but-3-enal
PubChem CID170481882
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-[3-(methylaminomethyl)phenyl]but-3-enal
SMILESCNCc1cccc(C=CCC=O)c1
InChIInChI=1S/C12H15NO/c1-13-10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-9,13H,3,10H2,1H3
InChIKeyBCKYUFGGCQVYBV-UHFFFAOYSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(methylaminomethyl)phenyl]but-3-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

3-(methylaminomethyl)benzaldehyde
CID 20724862
4-[3-(sulfanylmethyl)phenyl]but-3-enal
CID 170481387
tert-butyl N-[3-[3-(methylaminomethyl)phenyl]prop-2-enyl]carbamate
CID 169467521
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
4-(3-phenylphenyl)but-3-enal
CID 170482618
4-(3-methylsulfonylphenyl)but-3-enal
CID 170482085
(E)-N-methyl-4-(3-propylphenyl)but-3-en-1-amine
CID 116546325
4-[3-(ethylaminomethyl)phenyl]but-3-ene-1-thiol
CID 170478713
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
methyl 2-[3-[4-(methylamino)but-1-enyl]phenyl]acetate
CID 170496282
4-(3-propoxyphenyl)but-3-enal
CID 170482159
3-(ethylaminomethyl)benzaldehyde
CID 90105279

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylaminomethyl)phenyl]but-3-enal?
The IUPAC name of 4-[3-(methylaminomethyl)phenyl]but-3-enal (CID 170481882) is 4-[3-(methylaminomethyl)phenyl]but-3-enal.
What is the SMILES notation for 4-[3-(methylaminomethyl)phenyl]but-3-enal?
The canonical SMILES for 4-[3-(methylaminomethyl)phenyl]but-3-enal is CNCc1cccc(C=CCC=O)c1.
What is the InChIKey of 4-[3-(methylaminomethyl)phenyl]but-3-enal?
The InChIKey is BCKYUFGGCQVYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-13-10-12-7-4-6-11(9-12)5-2-3-8-14/h2,4-9,13H,3,10H2,1H3.
What are the key properties of 4-[3-(methylaminomethyl)phenyl]but-3-enal?
4-[3-(methylaminomethyl)phenyl]but-3-enal has a molecular weight of 189.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylaminomethyl)phenyl]but-3-enal is sourced from PubChem (CID 170481882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).