N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine

C15H22BrNO2 — CID 55147134

IUPACN-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC2CCCCO2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-2-17-10-12-6-7-15(14(16)9-12)19-11-13-5-3-4-8-18-13/h6-7,9,13,17H,2-5,8,10-11H2,1H3
InChIKeyVBJDPAANQFICOB-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.51
Rot. Bonds6

About N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine

N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 55147134) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID55147134
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC2CCCCO2)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-2-17-10-12-6-7-15(14(16)9-12)19-11-13-5-3-4-8-18-13/h6-7,9,13,17H,2-5,8,10-11H2,1H3
InChIKeyVBJDPAANQFICOB-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43622329
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N-[[6-methyl-3-(oxan-2-ylmethoxy)-2-pyridinyl]methyl]ethanamine
CID 79150975
1-cyclohexyl-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]methanamine
CID 54804211
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]ethanamine
CID 63045514
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131848
N-[[4-methoxy-3-(oxan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43591760
N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43591754
N-[[3-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 65158637
2-(2-bromo-4-ethylphenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 40965378
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine (CID 55147134) is N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OCC2CCCCO2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is VBJDPAANQFICOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-2-17-10-12-6-7-15(14(16)9-12)19-11-13-5-3-4-8-18-13/h6-7,9,13,17H,2-5,8,10-11H2,1H3.
What are the key properties of N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 328.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(oxan-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 55147134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).