N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C15H21BrN2O3 — CID 119665147

IUPACN-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCCC(CN)NC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H21BrN2O3/c1-2-3-4-11(9-17)18-15(19)10-7-12(16)14-13(8-10)20-5-6-21-14/h7-8,11H,2-6,9,17H2,1H3,(H,18,19)
InChIKeyBRJAEUHGTYNPEL-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.47
Rot. Bonds6

About N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119665147) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119665147
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC NameN-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCCC(CN)NC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H21BrN2O3/c1-2-3-4-11(9-17)18-15(19)10-7-12(16)14-13(8-10)20-5-6-21-14/h7-8,11H,2-6,9,17H2,1H3,(H,18,19)
InChIKeyBRJAEUHGTYNPEL-UHFFFAOYSA-N
XLogP2.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
N-(1-aminohexan-2-yl)-3,5-dimethylbenzamide
CID 80697654
N-(1-aminohexan-2-yl)-3-bromo-5-fluorobenzamide
CID 80696821
N-(1-aminohexan-2-yl)-3-bromo-4-fluorobenzamide;hydrochloride
CID 119668140
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
N-(1-aminohexan-2-yl)-2-bromo-5-methylbenzamide
CID 81112560
N-(1-aminohexan-2-yl)-4-bromo-2,6-difluorobenzamide;hydrochloride
CID 119665762
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119665147) is N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCCC(CN)NC(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is BRJAEUHGTYNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-2-3-4-11(9-17)18-15(19)10-7-12(16)14-13(8-10)20-5-6-21-14/h7-8,11H,2-6,9,17H2,1H3,(H,18,19).
What are the key properties of N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 357.25 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119665147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).