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

C14H20BrNO2 — CID 63216507

IUPAC1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(Br)cc2C)O1
InChIInChI=1S/C14H20BrNO2/c1-10-7-11(15)3-6-14(10)17-9-13-5-4-12(18-13)8-16-2/h3,6-7,12-13,16H,4-5,8-9H2,1-2H3
InChIKeyKMTATWMHPPNXTA-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.90
Rot. Bonds5

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

1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (PubChem CID 63216507) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
PubChem CID63216507
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine
SMILESCNCC1CCC(COc2ccc(Br)cc2C)O1
InChIInChI=1S/C14H20BrNO2/c1-10-7-11(15)3-6-14(10)17-9-13-5-4-12(18-13)8-16-2/h3,6-7,12-13,16H,4-5,8-9H2,1-2H3
InChIKeyKMTATWMHPPNXTA-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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine (CID 63216507) is 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is CNCC1CCC(COc2ccc(Br)cc2C)O1.
What is the InChIKey of 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
The InChIKey is KMTATWMHPPNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-7-11(15)3-6-14(10)17-9-13-5-4-12(18-13)8-16-2/h3,6-7,12-13,16H,4-5,8-9H2,1-2H3.
What are the key properties of 1-[5-[(4-bromo-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine?
1-[5-[(4-bromo-2-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-2-methylphenoxy)methyl]oxolan-2-yl]-N-methylmethanamine is sourced from PubChem (CID 63216507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).