[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine

C14H20BrNO2 — CID 114533972

IUPAC[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine
SMILESCC1OCCC1(CN)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-11-14(10-16,6-8-17-11)7-9-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10,16H2,1H3
InChIKeyXQQVPGWEBIVGQI-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.97
Rot. Bonds5

About [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine

[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine (PubChem CID 114533972) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine
PubChem CID114533972
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine
SMILESCC1OCCC1(CN)CCOc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-11-14(10-16,6-8-17-11)7-9-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10,16H2,1H3
InChIKeyXQQVPGWEBIVGQI-UHFFFAOYSA-N
XLogP2.97
TPSA44.48 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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Bromophenoxy)butan-1-amine
CID 43531088
(3-((4-Bromophenoxy)methyl)oxetan-3-yl)methanamine
CID 68672710
2-(4-Bromo-2-fluorophenoxy)-3,3-dimethylbutan-1-amine
CID 61633843
4-(4-Bromo-2-fluorophenoxy)-5,5-dimethylhexan-3-amine
CID 61633844
3-(4-Bromo-2-fluorophenoxy)-4,4-dimethylpentan-2-amine
CID 61633897
4-(4-Bromo-2-fluorophenoxy)-2-ethoxybutan-1-amine
CID 63071448
3-(4-Bromo-3-fluorophenoxy)-4,4-dimethylpentan-2-amine
CID 65203485
4-(4-Bromo-3-fluorophenoxy)-5,5-dimethylhexan-3-amine
CID 65203535
2-(4-Bromo-3-fluorophenoxy)-3,3-dimethylbutan-1-amine
CID 65203788
4-(4-Bromo-3-fluorophenoxy)-2-ethoxybutan-1-amine
CID 65203796
4-(4-Bromo-2-fluorophenoxy)-2,2-dimethylbutan-1-amine
CID 65248807
4-(4-Bromo-3-fluorophenoxy)-2,2-dimethylbutan-1-amine
CID 65248936

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine?
The IUPAC name of [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine (CID 114533972) is [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine.
What is the SMILES notation for [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine?
The canonical SMILES for [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine is CC1OCCC1(CN)CCOc1ccc(Br)cc1.
What is the InChIKey of [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine?
The InChIKey is XQQVPGWEBIVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-14(10-16,6-8-17-11)7-9-18-13-4-2-12(15)3-5-13/h2-5,11H,6-10,16H2,1H3.
What are the key properties of [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine?
[3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine has a molecular weight of 314.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-bromophenoxy)ethyl]-2-methyloxolan-3-yl]methanamine is sourced from PubChem (CID 114533972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).