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

C15H22BrNO3 — CID 103700854

IUPAC3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H22BrNO3/c1-10(2)13(3-4-18)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyPQZOHNLCAOATQO-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.72
Rot. Bonds6

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

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol (PubChem CID 103700854) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
PubChem CID103700854
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C15H22BrNO3/c1-10(2)13(3-4-18)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyPQZOHNLCAOATQO-UHFFFAOYSA-N
XLogP2.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol
CID 103707777
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
(2S)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutan-1-ol
CID 79254272
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 78997976

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol (CID 103700854) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol is CC(C)C(CCO)NCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol?
The InChIKey is PQZOHNLCAOATQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(2)13(3-4-18)17-9-11-7-12(16)15-14(8-11)19-5-6-20-15/h7-8,10,13,17-18H,3-6,9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol?
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol has a molecular weight of 344.25 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol is sourced from PubChem (CID 103700854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).