2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide

C17H24N2O2 — CID 81112859

IUPAC2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
SMILESCCCCN(CCO)C(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-3-4-10-19(11-12-20)17(21)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13,20H,3-4,9-12,18H2,1-2H3
InChIKeyWJWQSXIWUHUFPK-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.54
Rot. Bonds6

About 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide

2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide (PubChem CID 81112859) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
PubChem CID81112859
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
SMILESCCCCN(CCO)C(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-3-4-10-19(11-12-20)17(21)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13,20H,3-4,9-12,18H2,1-2H3
InChIKeyWJWQSXIWUHUFPK-UHFFFAOYSA-N
XLogP1.54
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-propylbenzamide
CID 81111571
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425947
2-(4-hydroxybut-1-ynyl)-5-methyl-N,N-dipropylbenzamide
CID 81111205
2-(3-aminoprop-1-ynyl)-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 61234146
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-(2-aminoethyl)-N-butyl-2,5-dimethylbenzamide
CID 63754246
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
CID 81112615
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
CID 81111595
2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 81112737

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide (CID 81112859) is 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide is CCCCN(CCO)C(=O)c1cc(C)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide?
The InChIKey is WJWQSXIWUHUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-4-10-19(11-12-20)17(21)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13,20H,3-4,9-12,18H2,1-2H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide is sourced from PubChem (CID 81112859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).