3-amino-4-methyl-N-pent-3-ynylbenzamide

C13H16N2O — CID 116642528

IUPAC3-amino-4-methyl-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H16N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)12(14)9-11/h6-7,9H,5,8,14H2,1-2H3,(H,15,16)
InChIKeyVGMJQLNWZYCGRM-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.72
Rot. Bonds3

About 3-amino-4-methyl-N-pent-3-ynylbenzamide

3-amino-4-methyl-N-pent-3-ynylbenzamide (PubChem CID 116642528) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-amino-4-methyl-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-pent-3-ynylbenzamide
PubChem CID116642528
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-amino-4-methyl-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C13H16N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)12(14)9-11/h6-7,9H,5,8,14H2,1-2H3,(H,15,16)
InChIKeyVGMJQLNWZYCGRM-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-fluoro-N-pent-3-ynylbenzamide
CID 116642578
4-hydroxy-3-methyl-N-pent-3-ynylbenzamide
CID 104581098
4-(aminomethyl)-N-pent-3-ynylbenzamide
CID 116644093
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
3,4-diethoxy-N-pent-3-ynylbenzamide
CID 115977163
5-methyl-N-pent-3-ynylfuran-3-carboxamide
CID 114822799
3-amino-4-methyl-N-(2-methylprop-2-enyl)benzamide
CID 114614951
3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
CID 113266704
3-amino-2-hydroxy-N-pent-3-ynylbenzamide
CID 116642602
3-amino-N-benzyl-4-methylbenzamide
CID 12607982

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-pent-3-ynylbenzamide?
The IUPAC name of 3-amino-4-methyl-N-pent-3-ynylbenzamide (CID 116642528) is 3-amino-4-methyl-N-pent-3-ynylbenzamide.
What is the SMILES notation for 3-amino-4-methyl-N-pent-3-ynylbenzamide?
The canonical SMILES for 3-amino-4-methyl-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-4-methyl-N-pent-3-ynylbenzamide?
The InChIKey is VGMJQLNWZYCGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-4-5-8-15-13(16)11-7-6-10(2)12(14)9-11/h6-7,9H,5,8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-methyl-N-pent-3-ynylbenzamide?
3-amino-4-methyl-N-pent-3-ynylbenzamide has a molecular weight of 216.28 g/mol, XLogP of 1.72, 3 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-pent-3-ynylbenzamide is sourced from PubChem (CID 116642528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).