1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine

C14H20BrNO2 — CID 83134356

IUPAC1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(Br)c(C)c2)O1
InChIInChI=1S/C14H20BrNO2/c1-10-7-11(5-6-14(10)15)17-9-13-4-3-12(18-13)8-16-2/h5-7,12-13,16H,3-4,8-9H2,1-2H3
InChIKeyXVFVQANGIGUGGF-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.90
Rot. Bonds5

About 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine

1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (PubChem CID 83134356) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
PubChem CID83134356
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(Br)c(C)c2)O1
InChIInChI=1S/C14H20BrNO2/c1-10-7-11(5-6-14(10)15)17-9-13-4-3-12(18-13)8-16-2/h5-7,12-13,16H,3-4,8-9H2,1-2H3
InChIKeyXVFVQANGIGUGGF-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(3-bromo-4-fluorophenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 83234335
5-[(4-bromo-3-methylphenoxy)methyl]oxolane-2-carboxylic acid
CID 83132991
N-[[5-[(4-bromo-3-fluorophenoxy)methyl]oxolan-2-yl]methyl]propan-2-amine
CID 65201205
1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
CID 63216507
N-methyl-1-[5-(pyridin-3-yloxymethyl)oxolan-2-yl]methanamine
CID 62451204
[5-[(3,4-dimethylphenoxy)methyl]oxolan-2-yl]methanamine
CID 62452869
N-[[5-[(4-chloro-3-methylphenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62449780
3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
CID 56830761
N-[6-(4-bromo-3-methylphenoxy)hexyl]cyclopropanamine
CID 83134751
N-[2-(4-bromo-3-methylphenoxy)ethyl]-1-cyclopropylethanamine
CID 83140423
2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134514
N-[[5-[(4-bromophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-1-amine
CID 62454415

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (CID 83134356) is 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is CNCC1CCC(COc2ccc(Br)c(C)c2)O1.
What is the InChIKey of 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The InChIKey is XVFVQANGIGUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-7-11(5-6-14(10)15)17-9-13-4-3-12(18-13)8-16-2/h5-7,12-13,16H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine has a molecular weight of 314.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-3-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 83134356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).