3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide

C16H22N2O — CID 81475687

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O/c1-3-4-5-11-18-16(19)15-9-8-13(2)14(12-15)7-6-10-17/h8-9,12H,3-5,10-11,17H2,1-2H3,(H,18,19)
InChIKeyUSOUIPKHBUAOCI-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.23
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide (PubChem CID 81475687) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
PubChem CID81475687
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O/c1-3-4-5-11-18-16(19)15-9-8-13(2)14(12-15)7-6-10-17/h8-9,12H,3-5,10-11,17H2,1-2H3,(H,18,19)
InChIKeyUSOUIPKHBUAOCI-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 81476045
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
N-hexyl-3,4-dimethylbenzamide
CID 4523484
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-methylbenzamide
CID 81459237
4-amino-3-methyl-N-octylbenzamide
CID 115565914

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide (CID 81475687) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide is CCCCCNC(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide?
The InChIKey is USOUIPKHBUAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-5-11-18-16(19)15-9-8-13(2)14(12-15)7-6-10-17/h8-9,12H,3-5,10-11,17H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide has a molecular weight of 258.37 g/mol, XLogP of 2.23, 5 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)-4-methyl-N-pentylbenzamide is sourced from PubChem (CID 81475687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).