N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H26BrNO2 — CID 63058191

IUPACN-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)21-12-13-6-8-20-9-7-13/h4-5,10,13,19H,6-9,11-12H2,1-3H3
InChIKeyXYPVAGAUOWYFGB-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.14
Rot. Bonds5

About N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63058191) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63058191
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)21-12-13-6-8-20-9-7-13/h4-5,10,13,19H,6-9,11-12H2,1-3H3
InChIKeyXYPVAGAUOWYFGB-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[4-(oxan-4-ylmethoxy)-3-pyridinyl]methyl]propan-2-amine
CID 81250387
N-[[2-(cyclopropylmethoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696527
N-[[5-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 65158549
N-methyl-1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]methanamine
CID 55204163
N-[[5-bromo-2-(cyclobutylmethoxy)phenyl]methyl]hydroxylamine
CID 117461140
4-[(5-bromo-2-iodophenoxy)methyl]oxane
CID 175686759
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63485288
3-[(2,4-dibromophenoxy)methyl]oxolane
CID 91641548
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63058191) is N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Br)ccc1OCC1CCOCC1.
What is the InChIKey of N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XYPVAGAUOWYFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-17(2,3)19-11-14-10-15(18)4-5-16(14)21-12-13-6-8-20-9-7-13/h4-5,10,13,19H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 356.30 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63058191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).