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

C14H20BrNO2 — CID 107134326

IUPACN-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCCOC1
InChIInChI=1S/C14H20BrNO2/c1-2-16-9-11-5-3-7-13(15)14(11)18-12-6-4-8-17-10-12/h3,5,7,12,16H,2,4,6,8-10H2,1H3
InChIKeyKXYBRZRHTYOUBX-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.12
Rot. Bonds5

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

N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine (PubChem CID 107134326) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
PubChem CID107134326
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCCOC1
InChIInChI=1S/C14H20BrNO2/c1-2-16-9-11-5-3-7-13(15)14(11)18-12-6-4-8-17-10-12/h3,5,7,12,16H,2,4,6,8-10H2,1H3
InChIKeyKXYBRZRHTYOUBX-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 63936416
[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
CID 107134325
N-[[3-bromo-2-(oxolan-3-yloxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63556383
N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739556
N-[[3-fluoro-2-(oxan-3-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107134528
N-[[3-methyl-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134518
N-[(3-bromo-2-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82926270
2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
CID 61392158
1-[3-methoxy-2-(oxan-3-yloxy)phenyl]propan-2-ol
CID 115005747
N-[[2-bromo-5-(oxan-3-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107134487
N-[[2-(oxolan-3-yloxymethyl)phenyl]methyl]ethanamine
CID 63557703
[2-methoxy-3-(oxan-3-yloxy)phenyl]methanol
CID 84700687

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine (CID 107134326) is N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OC1CCCOC1.
What is the InChIKey of N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine?
The InChIKey is KXYBRZRHTYOUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-2-16-9-11-5-3-7-13(15)14(11)18-12-6-4-8-17-10-12/h3,5,7,12,16H,2,4,6,8-10H2,1H3.
What are the key properties of N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine?
N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 107134326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).