(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride

C13H18BrClN2O3 — CID 119297700

IUPAC(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
SMILESCC(NC(=O)[C@H](C)N)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C13H17BrN2O3.ClH/c1-7(15)13(17)16-8(2)9-5-11-12(6-10(9)14)19-4-3-18-11;/h5-8H,3-4,15H2,1-2H3,(H,16,17);1H/t7-,8?;/m0./s1
InChIKeyWGUCQVJTBJCIOT-JPPWUZRISA-N
MW365.66 g/mol
LogP2.17
Rot. Bonds3

About (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride

(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride (PubChem CID 119297700) has the molecular formula C13H18BrClN2O3 and a molecular weight of 365.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
PubChem CID119297700
Molecular FormulaC13H18BrClN2O3
Molecular Weight365.66 g/mol
Exact Mass364.02
IUPAC Name(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
SMILESCC(NC(=O)[C@H](C)N)c1cc2c(cc1Br)OCCO2.Cl
InChIInChI=1S/C13H17BrN2O3.ClH/c1-7(15)13(17)16-8(2)9-5-11-12(6-10(9)14)19-4-3-18-11;/h5-8H,3-4,15H2,1-2H3,(H,16,17);1H/t7-,8?;/m0./s1
InChIKeyWGUCQVJTBJCIOT-JPPWUZRISA-N
XLogP2.17
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfanylbutanamide
CID 119297709
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylmethoxypropanamide
CID 55863624
(2S,4S)-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120624260
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide
CID 55945863
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119297698
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55890217
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,4-difluorobenzamide
CID 55862354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride (CID 119297700) is (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride is CC(NC(=O)[C@H](C)N)c1cc2c(cc1Br)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride?
The InChIKey is WGUCQVJTBJCIOT-JPPWUZRISA-N. The full InChI is InChI=1S/C13H17BrN2O3.ClH/c1-7(15)13(17)16-8(2)9-5-11-12(6-10(9)14)19-4-3-18-11;/h5-8H,3-4,15H2,1-2H3,(H,16,17);1H/t7-,8?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride?
(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride has a molecular weight of 365.66 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119297700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).