3-(3,4-dimethylphenyl)-2-(methylamino)propanal

C12H17NO — CID 168758829

IUPAC3-(3,4-dimethylphenyl)-2-(methylamino)propanal
SMILESCNC(C=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-5-11(6-10(9)2)7-12(8-14)13-3/h4-6,8,12-13H,7H2,1-3H3
InChIKeyFCCSSJFMQWMNLJ-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.63
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-2-(methylamino)propanal

3-(3,4-dimethylphenyl)-2-(methylamino)propanal (PubChem CID 168758829) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-(methylamino)propanal.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-(methylamino)propanal
PubChem CID168758829
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-(3,4-dimethylphenyl)-2-(methylamino)propanal
SMILESCNC(C=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C12H17NO/c1-9-4-5-11(6-10(9)2)7-12(8-14)13-3/h4-6,8,12-13H,7H2,1-3H3
InChIKeyFCCSSJFMQWMNLJ-UHFFFAOYSA-N
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.63
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

3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
ethane;(2S)-2-(methylamino)-3-naphthalen-2-ylpropanal;molecular hydrogen
CID 145374436
N-[1-(3,4-dimethylphenyl)propan-2-yl]formamide
CID 159115326
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
1,3-bis(3,4-dimethylphenyl)propan-2-ylhydrazine
CID 105215161
1-(3,4-dimethylphenyl)-4-ethyl-N-methylhexan-2-amine
CID 82923146
1-(4-chlorophenyl)-2-(3,4-dimethylphenyl)-N-methylethanamine
CID 63414512
1-(3,4-dichlorophenyl)-3-(3,4-dimethylphenyl)-N-methylpropan-2-amine
CID 63415497
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
CID 63497107
1-(3,4-dimethylphenyl)-N,4-dimethylpent-4-en-2-amine
CID 79185315
1-(3,4-dimethylphenyl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 64565584

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-(methylamino)propanal?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-(methylamino)propanal (CID 168758829) is 3-(3,4-dimethylphenyl)-2-(methylamino)propanal.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-(methylamino)propanal?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-(methylamino)propanal is CNC(C=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-(methylamino)propanal?
The InChIKey is FCCSSJFMQWMNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-5-11(6-10(9)2)7-12(8-14)13-3/h4-6,8,12-13H,7H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-(methylamino)propanal?
3-(3,4-dimethylphenyl)-2-(methylamino)propanal has a molecular weight of 191.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-(methylamino)propanal is sourced from PubChem (CID 168758829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).