3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine

C14H20N6O — CID 90344398

IUPAC3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine
SMILESCCN=C=NC(CCN(C)C)c1cccc2c1nnn2O
InChIInChI=1S/C14H20N6O/c1-4-15-10-16-12(8-9-19(2)3)11-6-5-7-13-14(11)17-18-20(13)21/h5-7,12,21H,4,8-9H2,1-3H3
InChIKeyCQGBGGGRFHQFIG-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.86
Rot. Bonds6

About 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine

3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine (PubChem CID 90344398) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine
PubChem CID90344398
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine
SMILESCCN=C=NC(CCN(C)C)c1cccc2c1nnn2O
InChIInChI=1S/C14H20N6O/c1-4-15-10-16-12(8-9-19(2)3)11-6-5-7-13-14(11)17-18-20(13)21/h5-7,12,21H,4,8-9H2,1-3H3
InChIKeyCQGBGGGRFHQFIG-UHFFFAOYSA-N
XLogP1.86
TPSA78.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine (CID 90344398) is 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine is CCN=C=NC(CCN(C)C)c1cccc2c1nnn2O.
What is the InChIKey of 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is CQGBGGGRFHQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-4-15-10-16-12(8-9-19(2)3)11-6-5-7-13-14(11)17-18-20(13)21/h5-7,12,21H,4,8-9H2,1-3H3.
What are the key properties of 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine?
3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 288.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethyliminomethylideneamino)-3-(1-hydroxybenzotriazol-4-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 90344398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).