3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal

C12H15NO — CID 173226716

IUPAC3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)c(C)c(C)c1N
InChIInChI=1S/C12H15NO/c1-8-7-11(5-4-6-14)9(2)10(3)12(8)13/h4-7H,13H2,1-3H3
InChIKeyMARYRGVMDUFUAQ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.41
Rot. Bonds2

About 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal

3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal (PubChem CID 173226716) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal
PubChem CID173226716
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal
SMILESCc1cc(C=CC=O)c(C)c(C)c1N
InChIInChI=1S/C12H15NO/c1-8-7-11(5-4-6-14)9(2)10(3)12(8)13/h4-7H,13H2,1-3H3
InChIKeyMARYRGVMDUFUAQ-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

m-Toluidine, 2,6-diethyl-
CID 144235
2-Amino-3,4-dimethylbenzaldehyde
CID 22559963
2-Amino-4,5-dimethylbenzaldehyde
CID 45083661
4-Amino-2,3-dimethylbenzaldehyde
CID 12381234
2,3,6-Trimethylaniline
CID 11958947
2,3,4,6-Tetramethylaniline
CID 12310958
Diethyl aminobenzaldehyde
CID 54482978
2,4,6-Trimethyl-3-(2-methylprop-1-enyl)aniline
CID 89600904
2,4,6-Trimethyl-3-propan-2-ylaniline
CID 121008425
7-[5-Amino-2-(trifluoromethyl)phenyl]-2-ethylidenehept-3-enal
CID 123487155
2-Amino-3-fluoro-4,5-dimethylbenzaldehyde
CID 134813720
2-Amino-3,5-diethyl-4-(trifluoromethyl)benzaldehyde
CID 175440719

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal?
The IUPAC name of 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal (CID 173226716) is 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal?
The canonical SMILES for 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal is Cc1cc(C=CC=O)c(C)c(C)c1N.
What is the InChIKey of 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal?
The InChIKey is MARYRGVMDUFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-7-11(5-4-6-14)9(2)10(3)12(8)13/h4-7H,13H2,1-3H3.
What are the key properties of 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal?
3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal is sourced from PubChem (CID 173226716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).