3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide

C18H18N2O — CID 81458811

IUPAC3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1C#CCN
InChIInChI=1S/C18H18N2O/c1-14-9-10-17(12-16(14)8-5-11-19)18(21)20-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,11,13,19H2,1H3,(H,20,21)
InChIKeyDZQGNZISDKTPFY-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide (PubChem CID 81458811) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
PubChem CID81458811
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccccc2)cc1C#CCN
InChIInChI=1S/C18H18N2O/c1-14-9-10-17(12-16(14)8-5-11-19)18(21)20-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,11,13,19H2,1H3,(H,20,21)
InChIKeyDZQGNZISDKTPFY-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide (CID 81458811) is 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide?
The InChIKey is DZQGNZISDKTPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14-9-10-17(12-16(14)8-5-11-19)18(21)20-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,11,13,19H2,1H3,(H,20,21).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide is sourced from PubChem (CID 81458811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).