2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

C12H14BrN5O3 — CID 66188672

IUPAC2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILES[N-]=[N+]=NCCNC(C(N)=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrN5O3/c13-8-5-7(6-9-11(8)21-4-3-20-9)10(12(14)19)16-1-2-17-18-15/h5-6,10,16H,1-4H2,(H2,14,19)
InChIKeyJDUOZZIIKAFMSN-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.65
Rot. Bonds6

About 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (PubChem CID 66188672) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

Molecular Properties

Compound Name2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
PubChem CID66188672
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
SMILES[N-]=[N+]=NCCNC(C(N)=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H14BrN5O3/c13-8-5-7(6-9-11(8)21-4-3-20-9)10(12(14)19)16-1-2-17-18-15/h5-6,10,16H,1-4H2,(H2,14,19)
InChIKeyJDUOZZIIKAFMSN-UHFFFAOYSA-N
XLogP1.65
TPSA122.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
2-(2-azidoethylamino)-2-(7-bromo-1,3-benzodioxol-5-yl)acetonitrile
CID 66189379
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
2-(2-azidoethylamino)-2-(3,4-dichlorophenyl)acetamide
CID 66189867
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
methyl 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-enylamino)acetate
CID 62355073
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The IUPAC name of 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (CID 66188672) is 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.
What is the SMILES notation for 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The canonical SMILES for 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is [N-]=[N+]=NCCNC(C(N)=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
The InChIKey is JDUOZZIIKAFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c13-8-5-7(6-9-11(8)21-4-3-20-9)10(12(14)19)16-1-2-17-18-15/h5-6,10,16H,1-4H2,(H2,14,19).
What are the key properties of 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?
2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide has a molecular weight of 356.18 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is sourced from PubChem (CID 66188672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).