5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide

C13H17BrN2O3 — CID 60862013

IUPAC5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
SMILESNC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/c14-9-7-12-11(18-4-5-19-12)6-8(9)10(15)2-1-3-13(16)17/h6-7,10H,1-5,15H2,(H2,16,17)
InChIKeyLTMGNRCIAGHDQU-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.88
Rot. Bonds5

About 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide

5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide (PubChem CID 60862013) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide.

Molecular Properties

Compound Name5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
PubChem CID60862013
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide
SMILESNC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/c14-9-7-12-11(18-4-5-19-12)6-8(9)10(15)2-1-3-13(16)17/h6-7,10H,1-5,15H2,(H2,16,17)
InChIKeyLTMGNRCIAGHDQU-UHFFFAOYSA-N
XLogP1.88
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanoate
CID 60861842
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
2-[2-amino-2-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]acetamide
CID 61329946
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(3R)-3-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 171213217
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)pentane-1,5-diamine;hydrochloride
CID 171232796
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropan-1-amine;hydrochloride
CID 171213193
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171213192

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The IUPAC name of 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide (CID 60862013) is 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide.
What is the SMILES notation for 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The canonical SMILES for 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide is NC(=O)CCCC(N)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
The InChIKey is LTMGNRCIAGHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-9-7-12-11(18-4-5-19-12)6-8(9)10(15)2-1-3-13(16)17/h6-7,10H,1-5,15H2,(H2,16,17).
What are the key properties of 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide?
5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide has a molecular weight of 329.19 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentanamide is sourced from PubChem (CID 60862013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).