N-but-3-ynyl-N-methylbenzamide

C12H13NO — CID 10773933

IUPACN-but-3-ynyl-N-methylbenzamide
SMILESC#CCCN(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-4-10-13(2)12(14)11-8-6-5-7-9-11/h1,5-9H,4,10H2,2H3
InChIKeyLKLWYLXWBARLPF-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.78
Rot. Bonds3

About N-but-3-ynyl-N-methylbenzamide

N-but-3-ynyl-N-methylbenzamide (PubChem CID 10773933) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-but-3-ynyl-N-methylbenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-N-methylbenzamide
PubChem CID10773933
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-but-3-ynyl-N-methylbenzamide
SMILESC#CCCN(C)C(=O)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-4-10-13(2)12(14)11-8-6-5-7-9-11/h1,5-9H,4,10H2,2H3
InChIKeyLKLWYLXWBARLPF-UHFFFAOYSA-N
XLogP1.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-but-3-ynyl-N-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

N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
N-(4-aminobutyl)-N-methylbenzamide
CID 119088367
N-(5-bromopentyl)-N-methylbenzamide
CID 10356494
N-(3,5-dioxopentyl)-N-methylbenzamide
CID 10243070
N-[(dimethylamino)methyl]-N-methylbenzamide
CID 12719368
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
N-(2-ethenoxyethyl)-N-methylbenzamide
CID 154204168
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-N-methylbenzamide?
The IUPAC name of N-but-3-ynyl-N-methylbenzamide (CID 10773933) is N-but-3-ynyl-N-methylbenzamide.
What is the SMILES notation for N-but-3-ynyl-N-methylbenzamide?
The canonical SMILES for N-but-3-ynyl-N-methylbenzamide is C#CCCN(C)C(=O)c1ccccc1.
What is the InChIKey of N-but-3-ynyl-N-methylbenzamide?
The InChIKey is LKLWYLXWBARLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-4-10-13(2)12(14)11-8-6-5-7-9-11/h1,5-9H,4,10H2,2H3.
What are the key properties of N-but-3-ynyl-N-methylbenzamide?
N-but-3-ynyl-N-methylbenzamide has a molecular weight of 187.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-N-methylbenzamide is sourced from PubChem (CID 10773933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).