N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide

C13H18N2O2 — CID 65352140

IUPACN'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
SMILESCC(C)C/N=C(\N)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O2/c1-9(2)7-15-13(14)12-8-16-10-5-3-4-6-11(10)17-12/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15)
InChIKeyKOMQPQWUGFQFTQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.84
Rot. Bonds3

About N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide

N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide (PubChem CID 65352140) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
PubChem CID65352140
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
SMILESCC(C)C/N=C(\N)C1COc2ccccc2O1
InChIInChI=1S/C13H18N2O2/c1-9(2)7-15-13(14)12-8-16-10-5-3-4-6-11(10)17-12/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15)
InChIKeyKOMQPQWUGFQFTQ-UHFFFAOYSA-N
XLogP1.84
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7210185
(3S)-N'-hydroxy-2,3-dihydro-1,4-benzodioxine-3-carboximidamide
CID 7203782
N'-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrate;hydrochloride
CID 24834938
N'-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;dihydrochloride
CID 3076218
N'-(2-piperidin-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide;hydrochloride
CID 3076222
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide?
The IUPAC name of N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide (CID 65352140) is N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide.
What is the SMILES notation for N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide?
The canonical SMILES for N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide is CC(C)C/N=C(\N)C1COc2ccccc2O1.
What is the InChIKey of N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide?
The InChIKey is KOMQPQWUGFQFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(2)7-15-13(14)12-8-16-10-5-3-4-6-11(10)17-12/h3-6,9,12H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide?
N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide has a molecular weight of 234.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboximidamide is sourced from PubChem (CID 65352140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).