N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine

C14H18BrNO3 — CID 115655174

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc2c(cc1Br)OCO2)C1CCOC1
InChIInChI=1S/C14H18BrNO3/c1-9(10-2-3-17-7-10)16-6-11-4-13-14(5-12(11)15)19-8-18-13/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyVKMHAJQHFHQRPD-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.69
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115655174) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115655174
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc2c(cc1Br)OCO2)C1CCOC1
InChIInChI=1S/C14H18BrNO3/c1-9(10-2-3-17-7-10)16-6-11-4-13-14(5-12(11)15)19-8-18-13/h4-5,9-10,16H,2-3,6-8H2,1H3
InChIKeyVKMHAJQHFHQRPD-UHFFFAOYSA-N
XLogP2.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655306
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953590
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033117
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 103700896

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115655174) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1cc2c(cc1Br)OCO2)C1CCOC1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is VKMHAJQHFHQRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(10-2-3-17-7-10)16-6-11-4-13-14(5-12(11)15)19-8-18-13/h4-5,9-10,16H,2-3,6-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 328.21 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115655174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).