3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide

C13H17N3O2 — CID 83023217

IUPAC3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
SMILESCOc1ccc(C(=O)NN(C)C)cc1C#CCN
InChIInChI=1S/C13H17N3O2/c1-16(2)15-13(17)11-6-7-12(18-3)10(9-11)5-4-8-14/h6-7,9H,8,14H2,1-3H3,(H,15,17)
InChIKeyYIXHBVLJTWBKBL-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.21
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide

3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide (PubChem CID 83023217) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
PubChem CID83023217
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
SMILESCOc1ccc(C(=O)NN(C)C)cc1C#CCN
InChIInChI=1S/C13H17N3O2/c1-16(2)15-13(17)11-6-7-12(18-3)10(9-11)5-4-8-14/h6-7,9H,8,14H2,1-3H3,(H,15,17)
InChIKeyYIXHBVLJTWBKBL-UHFFFAOYSA-N
XLogP0.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
3-(3-aminoprop-1-ynyl)-4-methoxy-N-piperidin-1-ylbenzamide
CID 83015977
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(3-methylcyclopentyl)benzamide
CID 114550720
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 61033326
3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
3-bromo-4-methoxy-N',N'-dimethylbenzohydrazide
CID 78911956
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide (CID 83023217) is 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide is COc1ccc(C(=O)NN(C)C)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide?
The InChIKey is YIXHBVLJTWBKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(2)15-13(17)11-6-7-12(18-3)10(9-11)5-4-8-14/h6-7,9H,8,14H2,1-3H3,(H,15,17).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide?
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide has a molecular weight of 247.30 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 83023217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).