2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide

C18H26N2O — CID 81112737

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(CC(C)C)C(C)C)c1
InChIInChI=1S/C18H26N2O/c1-13(2)12-20(14(3)4)18(21)17-11-15(5)8-9-16(17)7-6-10-19/h8-9,11,13-14H,10,12,19H2,1-5H3
InChIKeyNCRKXLZEYWOXOL-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide

2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide (PubChem CID 81112737) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
PubChem CID81112737
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide
SMILESCc1ccc(C#CCN)c(C(=O)N(CC(C)C)C(C)C)c1
InChIInChI=1S/C18H26N2O/c1-13(2)12-20(14(3)4)18(21)17-11-15(5)8-9-16(17)7-6-10-19/h8-9,11,13-14H,10,12,19H2,1-5H3
InChIKeyNCRKXLZEYWOXOL-UHFFFAOYSA-N
XLogP2.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.81
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)-N,5-dimethyl-N-(3-methylbutyl)benzamide
CID 81112615
5-methyl-2-(methylamino)-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 62509073
N-ethyl-2-(4-hydroxybut-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81112077
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-(cyclopropylmethyl)-5-methylbenzamide
CID 81112328
N-cyclopropyl-2-(3-hydroxyprop-1-ynyl)-5-methyl-N-(2-methylpropyl)benzamide
CID 81111948
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82937414
2-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-5-methylbenzamide
CID 81111585
2-(3-aminoprop-1-ynyl)-N-butyl-N-(2-hydroxyethyl)-5-methylbenzamide
CID 81112859
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropyl-5-methylbenzamide
CID 81112858
2-(3-aminoprop-1-ynyl)-N-(3-methoxy-2-methylpropyl)-5-methylbenzamide
CID 81112112
2-(3-aminoprop-1-ynyl)-N,5-dimethyl-N-(oxolan-3-yl)benzamide
CID 82748685

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide (CID 81112737) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide is Cc1ccc(C#CCN)c(C(=O)N(CC(C)C)C(C)C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
The InChIKey is NCRKXLZEYWOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13(2)12-20(14(3)4)18(21)17-11-15(5)8-9-16(17)7-6-10-19/h8-9,11,13-14H,10,12,19H2,1-5H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide?
2-(3-aminoprop-1-ynyl)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide has a molecular weight of 286.42 g/mol, XLogP of 2.81, 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)-5-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 81112737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).