3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide

C16H22N2O2 — CID 81475889

IUPAC3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2/c1-12-7-8-15(10-14(12)6-5-9-17)16(19)18(3)13(2)11-20-4/h7-8,10,13H,9,11,17H2,1-4H3
InChIKeyIURPXBHLRPFMED-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.41
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide

3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide (PubChem CID 81475889) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
PubChem CID81475889
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
SMILESCOCC(C)N(C)C(=O)c1ccc(C)c(C#CCN)c1
InChIInChI=1S/C16H22N2O2/c1-12-7-8-15(10-14(12)6-5-9-17)16(19)18(3)13(2)11-20-4/h7-8,10,13H,9,11,17H2,1-4H3
InChIKeyIURPXBHLRPFMED-UHFFFAOYSA-N
XLogP1.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-(3-aminoprop-1-ynyl)-4-methyl-N-propan-2-yl-N-propylbenzamide
CID 81476458
5-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylthiophene-2-carboxamide
CID 79990216
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
3-amino-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109312
3-(3-aminoprop-1-ynyl)-N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzamide
CID 81459809
3-(3-aminoprop-1-ynyl)-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 81460123
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109693
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide (CID 81475889) is 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide is COCC(C)N(C)C(=O)c1ccc(C)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide?
The InChIKey is IURPXBHLRPFMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-7-8-15(10-14(12)6-5-9-17)16(19)18(3)13(2)11-20-4/h7-8,10,13H,9,11,17H2,1-4H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide?
3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide has a molecular weight of 274.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide is sourced from PubChem (CID 81475889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).