N-(4-formyl-2-methylphenyl)-3-methylbutanamide

C13H17NO2 — CID 143315991

IUPACN-(4-formyl-2-methylphenyl)-3-methylbutanamide
SMILESCc1cc(C=O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)6-13(16)14-12-5-4-11(8-15)7-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,14,16)
InChIKeyGVMCYINSGIRDBF-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.79
Rot. Bonds4

About N-(4-formyl-2-methylphenyl)-3-methylbutanamide

N-(4-formyl-2-methylphenyl)-3-methylbutanamide (PubChem CID 143315991) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-(4-formyl-2-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-formyl-2-methylphenyl)-3-methylbutanamide
PubChem CID143315991
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-(4-formyl-2-methylphenyl)-3-methylbutanamide
SMILESCc1cc(C=O)ccc1NC(=O)CC(C)C
InChIInChI=1S/C13H17NO2/c1-9(2)6-13(16)14-12-5-4-11(8-15)7-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,14,16)
InChIKeyGVMCYINSGIRDBF-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.79
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

N-(4-amino-2-methylphenyl)-3-methylbutanamide
CID 960629
N-(4-formyl-2-methylphenyl)dodecanamide
CID 54174472
N-(5-formyl-2-propoxyphenyl)-3-methylbutanamide
CID 82156208
2-[3-methyl-4-(3-methylbutanoylamino)phenoxy]acetic acid
CID 119231825
3-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119232948
N-(2-amino-2-methylpropyl)-3-methyl-4-(3-methylbutanoylamino)benzamide;hydrochloride
CID 119630091
(2R)-2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 119244295
3-methyl-N-[2-(methylamino)ethyl]-4-(3-methylbutanoylamino)benzamide
CID 119503824
2-[methyl-[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]acetic acid
CID 119172245
N-(2-amino-4,5-dimethylphenyl)-3-methylbutanamide
CID 28691546
N-(5-acetamido-2-methylphenyl)-3-methylbutanamide
CID 47191002
3-methyl-N-(6-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 20961981

Frequently Asked Questions

What is the IUPAC name of N-(4-formyl-2-methylphenyl)-3-methylbutanamide?
The IUPAC name of N-(4-formyl-2-methylphenyl)-3-methylbutanamide (CID 143315991) is N-(4-formyl-2-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for N-(4-formyl-2-methylphenyl)-3-methylbutanamide?
The canonical SMILES for N-(4-formyl-2-methylphenyl)-3-methylbutanamide is Cc1cc(C=O)ccc1NC(=O)CC(C)C.
What is the InChIKey of N-(4-formyl-2-methylphenyl)-3-methylbutanamide?
The InChIKey is GVMCYINSGIRDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)6-13(16)14-12-5-4-11(8-15)7-10(12)3/h4-5,7-9H,6H2,1-3H3,(H,14,16).
What are the key properties of N-(4-formyl-2-methylphenyl)-3-methylbutanamide?
N-(4-formyl-2-methylphenyl)-3-methylbutanamide has a molecular weight of 219.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formyl-2-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 143315991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).