4-amino-N-hex-1-yn-3-yl-2-methylbenzamide

C14H18N2O — CID 106223497

IUPAC4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(N)cc1C
InChIInChI=1S/C14H18N2O/c1-4-6-12(5-2)16-14(17)13-8-7-11(15)9-10(13)3/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyHYUHTWJHBQNSSN-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.11
Rot. Bonds4

About 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide

4-amino-N-hex-1-yn-3-yl-2-methylbenzamide (PubChem CID 106223497) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
PubChem CID106223497
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(N)cc1C
InChIInChI=1S/C14H18N2O/c1-4-6-12(5-2)16-14(17)13-8-7-11(15)9-10(13)3/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17)
InChIKeyHYUHTWJHBQNSSN-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.11
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

5-amino-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223460
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490
N-hex-1-yn-3-yl-2-methyl-5-sulfamoylbenzamide
CID 103528408
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
3-amino-N-hex-1-yn-3-yl-5-methylbenzamide
CID 114160355
4-amino-N-[(2R)-1-hydroxybutan-2-yl]-2-methylbenzamide
CID 107211238
2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
N-hex-1-yn-3-yl-4-methylthiophene-3-carboxamide
CID 103529071
3-amino-4-fluoro-N-hex-1-yn-3-ylbenzamide
CID 106223471

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide?
The IUPAC name of 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide (CID 106223497) is 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide.
What is the SMILES notation for 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide?
The canonical SMILES for 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide is C#CC(CCC)NC(=O)c1ccc(N)cc1C.
What is the InChIKey of 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide?
The InChIKey is HYUHTWJHBQNSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-6-12(5-2)16-14(17)13-8-7-11(15)9-10(13)3/h2,7-9,12H,4,6,15H2,1,3H3,(H,16,17).
What are the key properties of 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide?
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide has a molecular weight of 230.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-hex-1-yn-3-yl-2-methylbenzamide is sourced from PubChem (CID 106223497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).