2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide

C12H15ClN2O3 — CID 60796925

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
SMILESCCCNC(C(N)=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-2-3-15-10(12(14)16)7-4-8(13)11-9(5-7)17-6-18-11/h4-5,10,15H,2-3,6H2,1H3,(H2,14,16)
InChIKeyZZKSGHJZPFWHEX-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.59
Rot. Bonds5

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide (PubChem CID 60796925) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
PubChem CID60796925
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
SMILESCCCNC(C(N)=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H15ClN2O3/c1-2-3-15-10(12(14)16)7-4-8(13)11-9(5-7)17-6-18-11/h4-5,10,15H,2-3,6H2,1H3,(H2,14,16)
InChIKeyZZKSGHJZPFWHEX-UHFFFAOYSA-N
XLogP1.59
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(propylamino)acetic acid
CID 43754101
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetonitrile
CID 43143730
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide (CID 60796925) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide is CCCNC(C(N)=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide?
The InChIKey is ZZKSGHJZPFWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-2-3-15-10(12(14)16)7-4-8(13)11-9(5-7)17-6-18-11/h4-5,10,15H,2-3,6H2,1H3,(H2,14,16).
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide has a molecular weight of 270.72 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 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-(propylamino)acetamide is sourced from PubChem (CID 60796925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).