N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine

C15H22BrNO — CID 166092428

IUPACN-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C15H22BrNO/c1-3-17(2)11-13-10-14(16)4-5-15(13)12-6-8-18-9-7-12/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyCLFBPEKGITVTNO-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.79
Rot. Bonds4

About N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine

N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine (PubChem CID 166092428) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine
PubChem CID166092428
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc(Br)ccc1C1CCOCC1
InChIInChI=1S/C15H22BrNO/c1-3-17(2)11-13-10-14(16)4-5-15(13)12-6-8-18-9-7-12/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyCLFBPEKGITVTNO-UHFFFAOYSA-N
XLogP3.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-chlorophenyl)oxane
CID 172993362
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
1-[5-bromo-3-(oxan-4-yl)thiophen-2-yl]-N,N-dimethylmethanamine
CID 165400803
4-bromo-1-cyclopropyl-2-(methylsulfinylmethyl)benzene
CID 174282146
N-[(3-bromophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63711588
4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 115749285
6-[3-amino-6-[3-[[ethyl(methyl)amino]methyl]-4-(oxan-4-yl)phenyl]-5-fluoropyrazin-2-yl]-4,4-difluoro-2,3-dihydroisoquinolin-1-one
CID 166092619
4-(4-ethyl-2-fluorophenyl)oxane
CID 149055517
N-(4-bromo-2-ethylphenyl)oxane-4-carboxamide
CID 81003495
N-(bromomethyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 115262115
N-methyl-1-[2-(oxan-4-yl)phenyl]methanamine
CID 83833008
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65326023

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine?
The IUPAC name of N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine (CID 166092428) is N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine is CCN(C)Cc1cc(Br)ccc1C1CCOCC1.
What is the InChIKey of N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine?
The InChIKey is CLFBPEKGITVTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-17(2)11-13-10-14(16)4-5-15(13)12-6-8-18-9-7-12/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine?
N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine has a molecular weight of 312.25 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(oxan-4-yl)phenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 166092428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).