1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine

C14H20BrNO2 — CID 103133008

IUPAC1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCC1CCC(C)O1
InChIInChI=1S/C14H20BrNO2/c1-10-6-7-12(18-10)9-17-14-11(8-16-2)4-3-5-13(14)15/h3-5,10,12,16H,6-9H2,1-2H3
InChIKeyXSWFTWLMSJRXOT-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine

1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 103133008) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID103133008
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Br)c1OCC1CCC(C)O1
InChIInChI=1S/C14H20BrNO2/c1-10-6-7-12(18-10)9-17-14-11(8-16-2)4-3-5-13(14)15/h3-5,10,12,16H,6-9H2,1-2H3
InChIKeyXSWFTWLMSJRXOT-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135384
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
1-[3-bromo-2-(2-methylpropoxy)phenyl]-N-methylmethanamine
CID 61389671
1-[3-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 79218484
N-methyl-1-[4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanamine
CID 103132805
1-(3-bromo-2-prop-2-enoxyphenyl)-N-methylmethanamine
CID 61390299
1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 64739555
1-[2-bromo-6-(methylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 61390217
1-[2-bromo-6-(methylaminomethyl)phenoxy]butan-2-ol
CID 61390227
N-[[3-bromo-2-(oxan-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058877
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N-(cyclopropylmethyl)acetamide
CID 61390308
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 59724543

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine (CID 103133008) is 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cccc(Br)c1OCC1CCC(C)O1.
What is the InChIKey of 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is XSWFTWLMSJRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-6-7-12(18-10)9-17-14-11(8-16-2)4-3-5-13(14)15/h3-5,10,12,16H,6-9H2,1-2H3.
What are the key properties of 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 103133008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).