2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide

C16H20N2O — CID 81111991

IUPAC2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC2(C)C)c1
InChIInChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)18-14-10-16(14,2)3/h6-7,9,14H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyZTVLNVGUKGTOFM-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.83
Rot. Bonds2

About 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide (PubChem CID 81111991) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
PubChem CID81111991
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)NC2CC2(C)C)c1
InChIInChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)18-14-10-16(14,2)3/h6-7,9,14H,8,10,17H2,1-3H3,(H,18,19)
InChIKeyZTVLNVGUKGTOFM-UHFFFAOYSA-N
XLogP1.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-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-(3-aminoprop-1-ynyl)-N-(3,3-dimethylcyclopentyl)-5-methylbenzamide
CID 114550753
2-amino-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide
CID 62510402
2-(3-aminoprop-1-ynyl)-5-methyl-N-(oxolan-3-yl)benzamide
CID 81111848
2-(3-aminoprop-1-ynyl)-N-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzamide
CID 81112326
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopentyl)-5-fluorobenzamide
CID 79871456
2-(3-aminoprop-1-ynyl)-5-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 81111849
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-5-methyl-N-pyridin-4-ylbenzamide
CID 81112100
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclohexyl)benzamide
CID 79871842
2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 81112587

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide (CID 81111991) is 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide is Cc1ccc(C#CCN)c(C(=O)NC2CC2(C)C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide?
The InChIKey is ZTVLNVGUKGTOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-6-7-12(5-4-8-17)13(9-11)15(19)18-14-10-16(14,2)3/h6-7,9,14H,8,10,17H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide has a molecular weight of 256.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylcyclopropyl)-5-methylbenzamide is sourced from PubChem (CID 81111991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).