3-(3,4-diamino-5-tert-butylphenyl)propanal

C13H20N2O — CID 145109683

IUPAC3-(3,4-diamino-5-tert-butylphenyl)propanal
SMILESCC(C)(C)c1cc(CCC=O)cc(N)c1N
InChIInChI=1S/C13H20N2O/c1-13(2,3)10-7-9(5-4-6-16)8-11(14)12(10)15/h6-8H,4-5,14-15H2,1-3H3
InChIKeyAAEVJGSLCLRPNH-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.28
Rot. Bonds3

About 3-(3,4-diamino-5-tert-butylphenyl)propanal

3-(3,4-diamino-5-tert-butylphenyl)propanal (PubChem CID 145109683) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-(3,4-diamino-5-tert-butylphenyl)propanal.

Molecular Properties

Compound Name3-(3,4-diamino-5-tert-butylphenyl)propanal
PubChem CID145109683
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-(3,4-diamino-5-tert-butylphenyl)propanal
SMILESCC(C)(C)c1cc(CCC=O)cc(N)c1N
InChIInChI=1S/C13H20N2O/c1-13(2,3)10-7-9(5-4-6-16)8-11(14)12(10)15/h6-8H,4-5,14-15H2,1-3H3
InChIKeyAAEVJGSLCLRPNH-UHFFFAOYSA-N
XLogP2.28
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanal;hydrazine
CID 158878074
3-[3-[(2-aminophenyl)diazenyl]-5-tert-butyl-4-hydroxyphenyl]propanal
CID 145144376
3-(3-amino-5-tert-butyl-4-hydroxyphenyl)propanal;hexa-1,5-diene-3,4-diimine;methoxymethane
CID 143335527
2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-N-[6-[[2-[3-tert-butyl-2-hydroxy-5-(3-oxopropyl)phenyl]-2-methylpropanoyl]amino]hexyl]-2-methylpropanamide
CID 88842706
3-(4-tert-butylphenyl)propanal
CID 87303470
(2,6-ditert-butyl-4-propylphenyl) formate
CID 123415611
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
N-[2-(2-aminoethylamino)ethyl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 172793531
2-tert-butyl-5-(2,2-dimethylpropyl)aniline
CID 142239267
2,6-ditert-butyl-4-fluoroaniline
CID 14460942

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diamino-5-tert-butylphenyl)propanal?
The IUPAC name of 3-(3,4-diamino-5-tert-butylphenyl)propanal (CID 145109683) is 3-(3,4-diamino-5-tert-butylphenyl)propanal.
What is the SMILES notation for 3-(3,4-diamino-5-tert-butylphenyl)propanal?
The canonical SMILES for 3-(3,4-diamino-5-tert-butylphenyl)propanal is CC(C)(C)c1cc(CCC=O)cc(N)c1N.
What is the InChIKey of 3-(3,4-diamino-5-tert-butylphenyl)propanal?
The InChIKey is AAEVJGSLCLRPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2,3)10-7-9(5-4-6-16)8-11(14)12(10)15/h6-8H,4-5,14-15H2,1-3H3.
What are the key properties of 3-(3,4-diamino-5-tert-butylphenyl)propanal?
3-(3,4-diamino-5-tert-butylphenyl)propanal has a molecular weight of 220.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diamino-5-tert-butylphenyl)propanal is sourced from PubChem (CID 145109683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).