N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine

C16H24BrNO3 — CID 107134537

IUPACN-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OC1CCCOC1
InChIInChI=1S/C16H24BrNO3/c1-12-8-14(17)9-13(10-18-5-7-19-2)16(12)21-15-4-3-6-20-11-15/h8-9,15,18H,3-7,10-11H2,1-2H3
InChIKeyWVPWDERKZKBOOQ-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.05
Rot. Bonds7

About N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine

N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107134537) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107134537
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)cc(C)c1OC1CCCOC1
InChIInChI=1S/C16H24BrNO3/c1-12-8-14(17)9-13(10-18-5-7-19-2)16(12)21-15-4-3-6-20-11-15/h8-9,15,18H,3-7,10-11H2,1-2H3
InChIKeyWVPWDERKZKBOOQ-UHFFFAOYSA-N
XLogP3.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-3-methyl-2-(oxolan-3-yloxy)phenyl]-N-methylmethanamine
CID 112620014
2-[4-bromo-2-[(2-methoxyethylamino)methyl]-6-methylphenoxy]cyclopentan-1-ol
CID 115961778
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[[3-fluoro-4-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine
CID 107689071
N-[(5-bromo-3-methyl-2-pentan-3-yloxyphenyl)methyl]-2-methoxyethanamine
CID 115961744
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
N-[[5-bromo-2-(2,2-difluoroethoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 112620536
2-methoxy-N-[[6-(oxolan-3-yloxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 63556774
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[(2-bromo-5-cycloheptyloxyphenyl)methyl]-2-methoxyethanamine
CID 82926404
N-[[5-bromo-3-methyl-2-(2-methylidenebutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115961747
N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134326

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine (CID 107134537) is N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)cc(C)c1OC1CCCOC1.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is WVPWDERKZKBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-12-8-14(17)9-13(10-18-5-7-19-2)16(12)21-15-4-3-6-20-11-15/h8-9,15,18H,3-7,10-11H2,1-2H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine?
N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 358.28 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(oxan-3-yloxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107134537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).