3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride

C13H17Cl2NO4 — CID 67779822

IUPAC3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC1COc2cc(Cl)ccc2O1.Cl
InChIInChI=1S/C13H16ClNO4.ClH/c1-15(5-4-13(16)17)7-10-8-18-12-6-9(14)2-3-11(12)19-10;/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17);1H
InChIKeyJMZHNNYOFPUMEW-UHFFFAOYSA-N
MW322.19 g/mol
LogP2.31
Rot. Bonds5

About 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride

3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 67779822) has the molecular formula C13H17Cl2NO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
PubChem CID67779822
Molecular FormulaC13H17Cl2NO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCN(CCC(=O)O)CC1COc2cc(Cl)ccc2O1.Cl
InChIInChI=1S/C13H16ClNO4.ClH/c1-15(5-4-13(16)17)7-10-8-18-12-6-9(14)2-3-11(12)19-10;/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17);1H
InChIKeyJMZHNNYOFPUMEW-UHFFFAOYSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride with MolForge

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 71176548
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
2-(2,5-dichlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylethanamine
CID 27247276
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
3-(5-chloro-1,3-benzodioxol-2-yl)propanoic acid
CID 84692155
N-[2-(4-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 4784187
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride (CID 67779822) is 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride is CN(CCC(=O)O)CC1COc2cc(Cl)ccc2O1.Cl.
What is the InChIKey of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is JMZHNNYOFPUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4.ClH/c1-15(5-4-13(16)17)7-10-8-18-12-6-9(14)2-3-11(12)19-10;/h2-3,6,10H,4-5,7-8H2,1H3,(H,16,17);1H.
What are the key properties of 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride?
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 322.19 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 67779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).