2-amino-N-tert-butyl-5-cyano-3-methylbenzamide

C13H17N3O — CID 25156716

IUPAC2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)(C)C)c1N
InChIInChI=1S/C13H17N3O/c1-8-5-9(7-14)6-10(11(8)15)12(17)16-13(2,3)4/h5-6H,15H2,1-4H3,(H,16,17)
InChIKeyMJBIEMAQUPOTCQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds1

About 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide

2-amino-N-tert-butyl-5-cyano-3-methylbenzamide (PubChem CID 25156716) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide.

Molecular Properties

Compound Name2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
PubChem CID25156716
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-N-tert-butyl-5-cyano-3-methylbenzamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)(C)C)c1N
InChIInChI=1S/C13H17N3O/c1-8-5-9(7-14)6-10(11(8)15)12(17)16-13(2,3)4/h5-6H,15H2,1-4H3,(H,16,17)
InChIKeyMJBIEMAQUPOTCQ-UHFFFAOYSA-N
XLogP1.98
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-cyano-3-methylbenzamide
CID 25156711
4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
2-iodosulfanylethyl 2-amino-5-cyano-3-methylbenzoate
CID 176920020
hexyl 2-amino-5-cyano-3-methylbenzoate
CID 86720219
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
2-amino-3-chloro-5-cyano-N-ethylbenzamide
CID 130154016
N-tert-butyl-5-cyano-2,3,4-trifluorobenzamide
CID 83405774
N-tert-butyl-2-[1-(4-cyano-6-methyl-2-pyridinyl)ethyl]benzamide
CID 166444487
methyl 5-cyano-3-methyl-2-(trifluoromethoxy)benzoate
CID 134649679
5-cyano-2-fluoro-3-methylbenzoic acid
CID 131072266
N-tert-butyl-2-cyano-5-iodobenzamide
CID 59282720

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide?
The IUPAC name of 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide (CID 25156716) is 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide.
What is the SMILES notation for 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide?
The canonical SMILES for 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1N.
What is the InChIKey of 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide?
The InChIKey is MJBIEMAQUPOTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-5-9(7-14)6-10(11(8)15)12(17)16-13(2,3)4/h5-6H,15H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide?
2-amino-N-tert-butyl-5-cyano-3-methylbenzamide has a molecular weight of 231.30 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-tert-butyl-5-cyano-3-methylbenzamide is sourced from PubChem (CID 25156716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).