2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid

C13H16ClNO4 — CID 43803679

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-3-15(4-2)11(13(16)17)8-5-9(14)12-10(6-8)18-7-19-12/h5-6,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLPOZVXQPEAWYFO-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.54
Rot. Bonds5

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid (PubChem CID 43803679) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
PubChem CID43803679
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
SMILESCCN(CC)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H16ClNO4/c1-3-15(4-2)11(13(16)17)8-5-9(14)12-10(6-8)18-7-19-12/h5-6,11H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLPOZVXQPEAWYFO-UHFFFAOYSA-N
XLogP2.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-chloro-1,3-benzodioxol-5-yl)-2-[ethyl(formyl)amino]acetic acid
CID 63688696
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(diethylamino)propanoic acid
CID 64528758
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
2-(7-chloro-1,3-benzodioxol-5-yl)-2-morpholin-4-ylacetic acid
CID 43803331

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid (CID 43803679) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid is CCN(CC)C(C(=O)O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid?
The InChIKey is LPOZVXQPEAWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-3-15(4-2)11(13(16)17)8-5-9(14)12-10(6-8)18-7-19-12/h5-6,11H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid has a molecular weight of 285.73 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid is sourced from PubChem (CID 43803679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).