2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C19H21BrN2O3 — CID 112768810

IUPAC2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(NC(C)c1ccccc1Br)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21BrN2O3/c1-12(15-5-3-4-6-16(15)20)21-13(2)19(23)22-14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11-13,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyHZPLGNWLNQYFFQ-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.90
Rot. Bonds5

About 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 112768810) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID112768810
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(NC(C)c1ccccc1Br)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21BrN2O3/c1-12(15-5-3-4-6-16(15)20)21-13(2)19(23)22-14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11-13,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyHZPLGNWLNQYFFQ-UHFFFAOYSA-N
XLogP3.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-N-methylpropanamide
CID 81383906
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]propanamide
CID 78858150
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diphenylacetamide
CID 872269
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 8891402
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-1-morpholin-4-ylpropan-1-one
CID 81383364
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(quinazolin-4-ylamino)propanamide
CID 110437297

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 112768810) is 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(NC(C)c1ccccc1Br)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is HZPLGNWLNQYFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-12(15-5-3-4-6-16(15)20)21-13(2)19(23)22-14-7-8-17-18(11-14)25-10-9-24-17/h3-8,11-13,21H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 405.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 112768810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).