N-(3-azido-4-methylphenyl)-3-methylbutanamide

C12H16N4O — CID 169325068

IUPACN-(3-azido-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1N=[N+]=[N-]
InChIInChI=1S/C12H16N4O/c1-8(2)6-12(17)14-10-5-4-9(3)11(7-10)15-16-13/h4-5,7-8H,6H2,1-3H3,(H,14,17)
InChIKeyIDTRQLRDRBPORF-UHFFFAOYSA-N
MW232.29 g/mol
LogP3.92
Rot. Bonds4

About N-(3-azido-4-methylphenyl)-3-methylbutanamide

N-(3-azido-4-methylphenyl)-3-methylbutanamide (PubChem CID 169325068) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-(3-azido-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-azido-4-methylphenyl)-3-methylbutanamide
PubChem CID169325068
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-(3-azido-4-methylphenyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)CC(C)C)cc1N=[N+]=[N-]
InChIInChI=1S/C12H16N4O/c1-8(2)6-12(17)14-10-5-4-9(3)11(7-10)15-16-13/h4-5,7-8H,6H2,1-3H3,(H,14,17)
InChIKeyIDTRQLRDRBPORF-UHFFFAOYSA-N
XLogP3.92
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
N-(5-acetamido-2-methylphenyl)-3-methylbutanamide
CID 47191002
N-[4-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54819837
benzyl N-(3-amino-4-methylphenyl)carbamate;benzyl N-(3-azido-4-methylphenyl)carbamate
CID 160555600
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-[3-(3,4-dimethylbenzoyl)phenyl]-3-methylbutanamide
CID 766020
N-(6-bromonaphthalen-2-yl)-3-methylbutanamide
CID 81259381
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
2-azido-N-(3-fluoro-4-methylphenyl)acetamide
CID 52940377
(3S)-1-[2-methyl-5-(3-methylbutanoylamino)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 95211055

Frequently Asked Questions

What is the IUPAC name of N-(3-azido-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of N-(3-azido-4-methylphenyl)-3-methylbutanamide (CID 169325068) is N-(3-azido-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for N-(3-azido-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for N-(3-azido-4-methylphenyl)-3-methylbutanamide is Cc1ccc(NC(=O)CC(C)C)cc1N=[N+]=[N-].
What is the InChIKey of N-(3-azido-4-methylphenyl)-3-methylbutanamide?
The InChIKey is IDTRQLRDRBPORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8(2)6-12(17)14-10-5-4-9(3)11(7-10)15-16-13/h4-5,7-8H,6H2,1-3H3,(H,14,17).
What are the key properties of N-(3-azido-4-methylphenyl)-3-methylbutanamide?
N-(3-azido-4-methylphenyl)-3-methylbutanamide has a molecular weight of 232.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azido-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 169325068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).