2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide

C17H24N2O — CID 81112615

IUPAC2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(C)CCC(C)C)c1
InChIInChI=1S/C17H24N2O/c1-13(2)9-11-19(4)17(20)16-12-14(3)7-8-15(16)6-5-10-18/h7-8,12-13H,9-11,18H2,1-4H3
InChIKeyFJIPSDSIOSSBGE-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.42
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide

2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide (PubChem CID 81112615) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
PubChem CID81112615
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(C)CCC(C)C)c1
InChIInChI=1S/C17H24N2O/c1-13(2)9-11-19(4)17(20)16-12-14(3)7-8-15(16)6-5-10-18/h7-8,12-13H,9-11,18H2,1-4H3
InChIKeyFJIPSDSIOSSBGE-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 81112737
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81112599
N-[3-(dimethylamino)propyl]-2-(3-hydroxyprop-1-ynyl)-N,5-dimethylbenzamide
CID 81111247
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,5-dimethylbenzamide
CID 81111937
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzamide
CID 112663383
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
N-butyl-2-(4-hydroxybut-1-ynyl)-N,5-dimethylbenzamide
CID 81112825
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(3-methylbutyl)benzamide
CID 61429076
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-(cyclopropylmethyl)-5-methylbenzamide
CID 81112328

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide (CID 81112615) is 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide is Cc1ccc(C#CCN)c(C(=O)N(C)CCC(C)C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide?
The InChIKey is FJIPSDSIOSSBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13(2)9-11-19(4)17(20)16-12-14(3)7-8-15(16)6-5-10-18/h7-8,12-13H,9-11,18H2,1-4H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide?
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide has a molecular weight of 272.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 81112615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).