2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide

C12H15BrN2O3 — CID 43702364

IUPAC2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
SMILESCCC(N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H15BrN2O3/c1-2-8(14)12(16)15-9-6-11-10(5-7(9)13)17-3-4-18-11/h5-6,8H,2-4,14H2,1H3,(H,15,16)
InChIKeyUIPNSXNBDZYCSC-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.90
Rot. Bonds3

About 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide

2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide (PubChem CID 43702364) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide.

Molecular Properties

Compound Name2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
PubChem CID43702364
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
SMILESCCC(N)C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C12H15BrN2O3/c1-2-8(14)12(16)15-9-6-11-10(5-7(9)13)17-3-4-18-11/h5-6,8H,2-4,14H2,1H3,(H,15,16)
InChIKeyUIPNSXNBDZYCSC-UHFFFAOYSA-N
XLogP1.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 60852954
(2R)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentanamide
CID 104902736
(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
CID 61172298
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
(2S)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723589
(2R)-2-amino-N-(2-bromo-5-chloro-4-methylphenyl)butanamide
CID 104723691
(2S)-2-amino-N-(2-bromo-5-fluorophenyl)butanamide
CID 103794714
(2S)-2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexanamide
CID 103831144

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide?
The IUPAC name of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide (CID 43702364) is 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide.
What is the SMILES notation for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide?
The canonical SMILES for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide is CCC(N)C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide?
The InChIKey is UIPNSXNBDZYCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-8(14)12(16)15-9-6-11-10(5-7(9)13)17-3-4-18-11/h5-6,8H,2-4,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide?
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide has a molecular weight of 315.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide is sourced from PubChem (CID 43702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).