2-amino-N-hex-5-yn-3-ylbenzamide

C13H16N2O — CID 115976433

IUPAC2-amino-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccccc1N
InChIInChI=1S/C13H16N2O/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14/h1,5-6,8-10H,4,7,14H2,2H3,(H,15,16)
InChIKeyRQXHKYJXLZBSEF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.80
Rot. Bonds4

About 2-amino-N-hex-5-yn-3-ylbenzamide

2-amino-N-hex-5-yn-3-ylbenzamide (PubChem CID 115976433) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-amino-N-hex-5-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-amino-N-hex-5-yn-3-ylbenzamide
PubChem CID115976433
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-amino-N-hex-5-yn-3-ylbenzamide
SMILESC#CCC(CC)NC(=O)c1ccccc1N
InChIInChI=1S/C13H16N2O/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14/h1,5-6,8-10H,4,7,14H2,2H3,(H,15,16)
InChIKeyRQXHKYJXLZBSEF-UHFFFAOYSA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.80
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'}

Analyze 2-amino-N-hex-5-yn-3-ylbenzamide 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-N-pentan-3-ylbenzamide;hydrochloride
CID 119943648
2-[2-(hex-5-yn-3-ylcarbamoyl)phenyl]acetic acid
CID 114199843
N-hex-5-yn-3-yl-2-hydroxy-3-methylbenzamide
CID 113241222
N-hex-5-yn-3-yl-2-hydroxy-3-methoxybenzamide
CID 115647144
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
N-hex-5-yn-3-ylquinoline-4-carboxamide
CID 113241212
5-bromo-N-hex-5-yn-3-ylthiophene-2-carboxamide
CID 115647089
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433
5-chloro-N-hex-5-yn-3-yl-2-methylbenzamide
CID 115761078
2-amino-N-(1-aminohexan-2-yl)benzamide
CID 122080973
2,4,5-trifluoro-N-hex-5-yn-3-yl-3-hydroxybenzamide
CID 104580561
2-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477999

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-hex-5-yn-3-ylbenzamide?
The IUPAC name of 2-amino-N-hex-5-yn-3-ylbenzamide (CID 115976433) is 2-amino-N-hex-5-yn-3-ylbenzamide.
What is the SMILES notation for 2-amino-N-hex-5-yn-3-ylbenzamide?
The canonical SMILES for 2-amino-N-hex-5-yn-3-ylbenzamide is C#CCC(CC)NC(=O)c1ccccc1N.
What is the InChIKey of 2-amino-N-hex-5-yn-3-ylbenzamide?
The InChIKey is RQXHKYJXLZBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-7-10(4-2)15-13(16)11-8-5-6-9-12(11)14/h1,5-6,8-10H,4,7,14H2,2H3,(H,15,16).
What are the key properties of 2-amino-N-hex-5-yn-3-ylbenzamide?
2-amino-N-hex-5-yn-3-ylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-hex-5-yn-3-ylbenzamide is sourced from PubChem (CID 115976433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).