3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide

C16H20N2O — CID 81475974

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC2CC2)cc1C#CCN
InChIInChI=1S/C16H20N2O/c1-12-4-7-15(11-14(12)3-2-9-17)16(19)18-10-8-13-5-6-13/h4,7,11,13H,5-6,8-10,17H2,1H3,(H,18,19)
InChIKeyQLWCYHRZOKYISQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.84
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide (PubChem CID 81475974) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
PubChem CID81475974
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC2CC2)cc1C#CCN
InChIInChI=1S/C16H20N2O/c1-12-4-7-15(11-14(12)3-2-9-17)16(19)18-10-8-13-5-6-13/h4,7,11,13H,5-6,8-10,17H2,1H3,(H,18,19)
InChIKeyQLWCYHRZOKYISQ-UHFFFAOYSA-N
XLogP1.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.84
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
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
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-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-4-methylbenzamide
CID 81476144
3-(3-aminoprop-1-ynyl)-N-(1-cyclopentylethyl)-4-methylbenzamide
CID 81460592
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
3-(3-aminoprop-1-ynyl)-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829639
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 81460881

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide (CID 81475974) is 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide is Cc1ccc(C(=O)NCCC2CC2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide?
The InChIKey is QLWCYHRZOKYISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-4-7-15(11-14(12)3-2-9-17)16(19)18-10-8-13-5-6-13/h4,7,11,13H,5-6,8-10,17H2,1H3,(H,18,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide has a molecular weight of 256.35 g/mol, XLogP of 1.84, 4 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-(2-cyclopropylethyl)-4-methylbenzamide is sourced from PubChem (CID 81475974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).