3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide

C13H16N2O — CID 63999081

IUPAC3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H16N2O/c1-5-13(3,4)15-12(16)10-7-6-9(2)11(14)8-10/h1,6-8H,14H2,2-4H3,(H,15,16)
InChIKeyRCJYJVRRSQJHMP-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.72
Rot. Bonds2

About 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide

3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide (PubChem CID 63999081) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
PubChem CID63999081
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
SMILESC#CC(C)(C)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H16N2O/c1-5-13(3,4)15-12(16)10-7-6-9(2)11(14)8-10/h1,6-8H,14H2,2-4H3,(H,15,16)
InChIKeyRCJYJVRRSQJHMP-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-tert-butyl-4-methylbenzamide
CID 12607979
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CID 82724682
3,5-dibromo-N-(2-methylbut-3-yn-2-yl)benzamide
CID 103908693
3,4,5-trichloro-N-(2-methylbut-3-yn-2-yl)benzamide
CID 71357884
3-amino-4-methyl-N-pyrimidin-2-ylbenzamide
CID 24691828
3-amino-N-[2-(dimethylamino)-2-methylpropyl]-4-methylbenzamide
CID 54979034
2-[(3-amino-4-methylbenzoyl)amino]-6-chlorobenzoic acid
CID 63723613
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
CID 71865591
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
3-amino-4-methyl-N-(2-methyl-2-phenylpropyl)benzamide
CID 60987768
3-amino-N-(2-hydroxy-2-methylpentyl)-4-methylbenzamide
CID 106289291

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The IUPAC name of 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide (CID 63999081) is 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide.
What is the SMILES notation for 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The canonical SMILES for 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide is C#CC(C)(C)NC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
The InChIKey is RCJYJVRRSQJHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-5-13(3,4)15-12(16)10-7-6-9(2)11(14)8-10/h1,6-8H,14H2,2-4H3,(H,15,16).
What are the key properties of 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide?
3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide has a molecular weight of 216.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide is sourced from PubChem (CID 63999081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).