2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide

C16H22N2O — CID 60821942

IUPAC2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccccc1C#CCN
InChIInChI=1S/C16H22N2O/c1-4-8-13(2)18(3)16(19)15-11-6-5-9-14(15)10-7-12-17/h5-6,9,11,13H,4,8,12,17H2,1-3H3
InChIKeyLIWSFAUWBDQZAD-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.26
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide

2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide (PubChem CID 60821942) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
PubChem CID60821942
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccccc1C#CCN
InChIInChI=1S/C16H22N2O/c1-4-8-13(2)18(3)16(19)15-11-6-5-9-14(15)10-7-12-17/h5-6,9,11,13H,4,8,12,17H2,1-3H3
InChIKeyLIWSFAUWBDQZAD-UHFFFAOYSA-N
XLogP2.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.26
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-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
2-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzamide
CID 103190523
N,2-dimethyl-N-pentan-2-ylbenzamide
CID 71253300
2-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-methylbenzamide
CID 54884226
N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 55175905
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-propylbenzamide
CID 54922271
2-(3-aminoprop-1-ynyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103113288
2-(3-hydroxyprop-1-ynyl)-N,5-dimethyl-N-pentan-2-ylbenzamide
CID 81111565
2-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82960765
3-(3-aminoprop-1-ynyl)-N-(1-hydroxypropan-2-yl)-N-methylpyridine-4-carboxamide
CID 104553614
2-(3-aminoprop-1-ynyl)-N-cycloheptyl-N-methylbenzamide
CID 60821770
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide (CID 60821942) is 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
The InChIKey is LIWSFAUWBDQZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-8-13(2)18(3)16(19)15-11-6-5-9-14(15)10-7-12-17/h5-6,9,11,13H,4,8,12,17H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide?
2-(3-aminoprop-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide has a molecular weight of 258.37 g/mol, XLogP of 2.26, 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-methyl-N-pentan-2-ylbenzamide is sourced from PubChem (CID 60821942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).