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

C13H17BrN2O3 — CID 119297717

IUPAC(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
SMILESCC(NC(=O)[C@@H](C)N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/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)/t7-,8?/m1/s1
InChIKeyPKWKJDSXRXGHFD-GVHYBUMESA-N
MW329.19 g/mol
LogP1.74
Rot. Bonds3

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

(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide (PubChem CID 119297717) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
PubChem CID119297717
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
SMILESCC(NC(=O)[C@@H](C)N)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H17BrN2O3/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)/t7-,8?/m1/s1
InChIKeyPKWKJDSXRXGHFD-GVHYBUMESA-N
XLogP1.74
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide;hydrochloride
CID 119297700
(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
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]-2,4-difluorobenzamide
CID 55862354
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]-3-cyclopentylpropanamide
CID 55863109
(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-propan-2-ylsulfonylbenzamide
CID 55889063

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide (CID 119297717) is (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide is CC(NC(=O)[C@@H](C)N)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide?
The InChIKey is PKWKJDSXRXGHFD-GVHYBUMESA-N. The full InChI is InChI=1S/C13H17BrN2O3/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)/t7-,8?/m1/s1.
What are the key properties of (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide?
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide has a molecular weight of 329.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide is sourced from PubChem (CID 119297717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).