3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid

C15H20ClNO4 — CID 64528758

IUPAC3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClNO4/c1-3-17(4-2)12(9-14(18)19)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyHCGHMZZGJNOAMO-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.97
Rot. Bonds6

About 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid

3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid (PubChem CID 64528758) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
PubChem CID64528758
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
SMILESCCN(CC)C(CC(=O)O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClNO4/c1-3-17(4-2)12(9-14(18)19)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyHCGHMZZGJNOAMO-UHFFFAOYSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124
2-chloro-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylacetamide
CID 62224987
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(diethylamino)-2-phenylethyl]acetamide
CID 55450385
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid?
The IUPAC name of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid (CID 64528758) is 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid?
The canonical SMILES for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid is CCN(CC)C(CC(=O)O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid?
The InChIKey is HCGHMZZGJNOAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-3-17(4-2)12(9-14(18)19)10-7-11(16)15-13(8-10)20-5-6-21-15/h7-8,12H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid?
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid is sourced from PubChem (CID 64528758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).