2-[(pent-1-yn-3-ylamino)methyl]benzamide

C13H16N2O — CID 106229276

IUPAC2-[(pent-1-yn-3-ylamino)methyl]benzamide
SMILESC#CC(CC)NCc1ccccc1C(N)=O
InChIInChI=1S/C13H16N2O/c1-3-11(4-2)15-9-10-7-5-6-8-12(10)13(14)16/h1,5-8,11,15H,4,9H2,2H3,(H2,14,16)
InChIKeyCADFZFYLIXODAC-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.29
Rot. Bonds5

About 2-[(pent-1-yn-3-ylamino)methyl]benzamide

2-[(pent-1-yn-3-ylamino)methyl]benzamide (PubChem CID 106229276) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(pent-1-yn-3-ylamino)methyl]benzamide.

Molecular Properties

Compound Name2-[(pent-1-yn-3-ylamino)methyl]benzamide
PubChem CID106229276
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[(pent-1-yn-3-ylamino)methyl]benzamide
SMILESC#CC(CC)NCc1ccccc1C(N)=O
InChIInChI=1S/C13H16N2O/c1-3-11(4-2)15-9-10-7-5-6-8-12(10)13(14)16/h1,5-8,11,15H,4,9H2,2H3,(H2,14,16)
InChIKeyCADFZFYLIXODAC-UHFFFAOYSA-N
XLogP1.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzamide
CID 79248915
2-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 22262718
2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzamide
CID 64629794
2-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81356256
2-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzamide
CID 106190626
2-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzamide
CID 81401144
2-[(2R)-2-aminobutyl]benzamide
CID 96928036
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzamide
CID 43199220
2-(methanesulfonamidomethyl)benzamide
CID 69038851
2-[2-(ethylamino)ethyl]benzamide
CID 70462261
2-[[(4-ethylphenyl)methylamino]methyl]benzamide
CID 106899663
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441

Frequently Asked Questions

What is the IUPAC name of 2-[(pent-1-yn-3-ylamino)methyl]benzamide?
The IUPAC name of 2-[(pent-1-yn-3-ylamino)methyl]benzamide (CID 106229276) is 2-[(pent-1-yn-3-ylamino)methyl]benzamide.
What is the SMILES notation for 2-[(pent-1-yn-3-ylamino)methyl]benzamide?
The canonical SMILES for 2-[(pent-1-yn-3-ylamino)methyl]benzamide is C#CC(CC)NCc1ccccc1C(N)=O.
What is the InChIKey of 2-[(pent-1-yn-3-ylamino)methyl]benzamide?
The InChIKey is CADFZFYLIXODAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11(4-2)15-9-10-7-5-6-8-12(10)13(14)16/h1,5-8,11,15H,4,9H2,2H3,(H2,14,16).
What are the key properties of 2-[(pent-1-yn-3-ylamino)methyl]benzamide?
2-[(pent-1-yn-3-ylamino)methyl]benzamide has a molecular weight of 216.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pent-1-yn-3-ylamino)methyl]benzamide is sourced from PubChem (CID 106229276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).