N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

C12H17ClN2O3 — CID 119407559

IUPACN-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H16N2O3.ClH/c13-6-3-7-14-12(15)11-8-16-9-4-1-2-5-10(9)17-11;/h1-2,4-5,11H,3,6-8,13H2,(H,14,15);1H
InChIKeyKASVMNXADDUGOW-UHFFFAOYSA-N
MW272.73 g/mol
LogP0.71
Rot. Bonds4

About N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride

N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (PubChem CID 119407559) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
PubChem CID119407559
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C12H16N2O3.ClH/c13-6-3-7-14-12(15)11-8-16-9-4-1-2-5-10(9)17-11;/h1-2,4-5,11H,3,6-8,13H2,(H,14,15);1H
InChIKeyKASVMNXADDUGOW-UHFFFAOYSA-N
XLogP0.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-pent-4-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113245084
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106140339
(3S)-N-[3-(methanesulfonamido)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94005333
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[2-(2-bromoethoxy)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 113274368
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride (CID 119407559) is N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is Cl.NCCCNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
The InChIKey is KASVMNXADDUGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c13-6-3-7-14-12(15)11-8-16-9-4-1-2-5-10(9)17-11;/h1-2,4-5,11H,3,6-8,13H2,(H,14,15);1H.
What are the key properties of N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride?
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119407559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).