N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride

C12H16BrClN2O3 — CID 120504650

IUPACN-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1cc(Br)c2c(c1)OCCO2.Cl
InChIInChI=1S/C12H15BrN2O3.ClH/c1-7(6-14)15-12(16)8-4-9(13)11-10(5-8)17-2-3-18-11;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H/t7-;/m0./s1
InChIKeyPMOZNHPWNMPWCL-FJXQXJEOSA-N
MW351.63 g/mol
LogP1.72
Rot. Bonds3

About N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (PubChem CID 120504650) has the molecular formula C12H16BrClN2O3 and a molecular weight of 351.63 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
PubChem CID120504650
Molecular FormulaC12H16BrClN2O3
Molecular Weight351.63 g/mol
Exact Mass350.00
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)c1cc(Br)c2c(c1)OCCO2.Cl
InChIInChI=1S/C12H15BrN2O3.ClH/c1-7(6-14)15-12(16)8-4-9(13)11-10(5-8)17-2-3-18-11;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H/t7-;/m0./s1
InChIKeyPMOZNHPWNMPWCL-FJXQXJEOSA-N
XLogP1.72
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride with MolForge

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Related Compounds

(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
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-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119588303
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 136547662
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119617085
N-[(2S)-1-aminopropan-2-yl]-3-bromo-4-methylbenzamide;hydrochloride
CID 120507815

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (CID 120504650) is N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is C[C@@H](CN)NC(=O)c1cc(Br)c2c(c1)OCCO2.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The InChIKey is PMOZNHPWNMPWCL-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H15BrN2O3.ClH/c1-7(6-14)15-12(16)8-4-9(13)11-10(5-8)17-2-3-18-11;/h4-5,7H,2-3,6,14H2,1H3,(H,15,16);1H/t7-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride has a molecular weight of 351.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is sourced from PubChem (CID 120504650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).