2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde

C12H15NO — CID 117281497

IUPAC2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)c(/C=C/CN)cc1C
InChIInChI=1S/C12H15NO/c1-9-6-11(4-3-5-13)12(8-14)7-10(9)2/h3-4,6-8H,5,13H2,1-2H3/b4-3+
InChIKeyVQUHLHYJYVDAFX-ONEGZZNKSA-N
MW189.26 g/mol
LogP2.09
Rot. Bonds3

About 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde

2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde (PubChem CID 117281497) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde
PubChem CID117281497
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)c(/C=C/CN)cc1C
InChIInChI=1S/C12H15NO/c1-9-6-11(4-3-5-13)12(8-14)7-10(9)2/h3-4,6-8H,5,13H2,1-2H3/b4-3+
InChIKeyVQUHLHYJYVDAFX-ONEGZZNKSA-N
XLogP2.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.09
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

2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
5-(3-aminoprop-1-enyl)-4-methylthiophene-2-carbaldehyde
CID 169463193
(E)-3-(5-bromo-2,3-dimethylphenyl)prop-2-en-1-amine
CID 117352410
3-(4-chloro-2-methylphenyl)prop-2-en-1-amine
CID 169463160
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
(E)-3-(2-bromo-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117393264
(E)-3-(2-fluoro-5-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 117285336
(E)-3-(5-tert-butyl-2-methylphenyl)prop-2-en-1-amine
CID 82282686
(E)-3-(5-methoxy-4-methyl-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117391619
4-(2-formyl-4,5-dimethoxyphenyl)but-3-enamide
CID 170798764
5-(3-aminoprop-1-enyl)-2-fluorobenzaldehyde
CID 169463454
(E)-3-(2-methyl-4-methylsulfanylphenyl)prop-2-en-1-amine
CID 117284218

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde?
The IUPAC name of 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde (CID 117281497) is 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde.
What is the SMILES notation for 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde?
The canonical SMILES for 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde is Cc1cc(C=O)c(/C=C/CN)cc1C.
What is the InChIKey of 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde?
The InChIKey is VQUHLHYJYVDAFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-6-11(4-3-5-13)12(8-14)7-10(9)2/h3-4,6-8H,5,13H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde?
2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde has a molecular weight of 189.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-aminoprop-1-enyl]-4,5-dimethylbenzaldehyde is sourced from PubChem (CID 117281497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).