2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide

C17H24N2O2 — CID 81111595

IUPAC2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
SMILESCCCCOCCNC(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-3-4-11-21-12-10-19-17(20)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13H,3-4,9-12,18H2,1-2H3,(H,19,20)
InChIKeyGFBJMAJTMVMEPS-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.85
Rot. Bonds7

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

2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide (PubChem CID 81111595) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
PubChem CID81111595
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide
SMILESCCCCOCCNC(=O)c1cc(C)ccc1C#CCN
InChIInChI=1S/C17H24N2O2/c1-3-4-11-21-12-10-19-17(20)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13H,3-4,9-12,18H2,1-2H3,(H,19,20)
InChIKeyGFBJMAJTMVMEPS-UHFFFAOYSA-N
XLogP1.85
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-2-(3-aminoprop-1-ynyl)-5-methylbenzamide
CID 81112724
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-amino-N-(3-butoxypropyl)-5-methylbenzamide
CID 110485990
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
CID 106240734
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858
3-(3-aminoprop-1-ynyl)-N-(3-butoxypropyl)pyridine-2-carboxamide
CID 107524783
N-[2-(2-aminoethoxy)ethyl]-2,5-dimethylbenzamide
CID 63754835
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide (CID 81111595) is 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide is CCCCOCCNC(=O)c1cc(C)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide?
The InChIKey is GFBJMAJTMVMEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-4-11-21-12-10-19-17(20)16-13-14(2)7-8-15(16)6-5-9-18/h7-8,13H,3-4,9-12,18H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide?
2-(3-aminoprop-1-ynyl)-N-(2-butoxyethyl)-5-methylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 1.85, 7 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-(2-butoxyethyl)-5-methylbenzamide is sourced from PubChem (CID 81111595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).