4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol

C14H20BrNO4 — CID 103876219

IUPAC4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H20BrNO4/c1-18-9-11(17)2-3-16-8-10-6-12(15)14-13(7-10)19-4-5-20-14/h6-7,11,16-17H,2-5,8-9H2,1H3
InChIKeyUMEJWJRFHLBVTG-UHFFFAOYSA-N
MW346.22 g/mol
LogP1.71
Rot. Bonds7

About 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol

4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103876219) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
PubChem CID103876219
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H20BrNO4/c1-18-9-11(17)2-3-16-8-10-6-12(15)14-13(7-10)19-4-5-20-14/h6-7,11,16-17H,2-5,8-9H2,1H3
InChIKeyUMEJWJRFHLBVTG-UHFFFAOYSA-N
XLogP1.71
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol with MolForge

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115587159
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
1-methoxy-4-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-2-ol
CID 103876268

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol (CID 103876219) is 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is UMEJWJRFHLBVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-18-9-11(17)2-3-16-8-10-6-12(15)14-13(7-10)19-4-5-20-14/h6-7,11,16-17H,2-5,8-9H2,1H3.
What are the key properties of 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol?
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 346.22 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103876219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).