N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C16H24BrNO3 — CID 63059411

IUPACN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCC1CCOCC1
InChIInChI=1S/C16H24BrNO3/c1-19-10-7-18-11-14-3-2-4-15(17)16(14)21-12-13-5-8-20-9-6-13/h2-4,13,18H,5-12H2,1H3
InChIKeyATEHVAIWZAZACN-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.99
Rot. Bonds8

About N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63059411) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID63059411
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccc(Br)c1OCC1CCOCC1
InChIInChI=1S/C16H24BrNO3/c1-19-10-7-18-11-14-3-2-4-15(17)16(14)21-12-13-5-8-20-9-6-13/h2-4,13,18H,5-12H2,1H3
InChIKeyATEHVAIWZAZACN-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.99
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

N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62385283
N-[[3-bromo-2-(oxan-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058877
1-[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 61390168
N-[[3-bromo-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060308
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63059944
N-[[3-bromo-2-(oxolan-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 61390366
N-[[3-bromo-2-(2-ethoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 55219306
N-[[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63060490
N-[(3-bromo-2-but-2-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 63059055
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 59724543
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 63059411) is N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cccc(Br)c1OCC1CCOCC1.
What is the InChIKey of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is ATEHVAIWZAZACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-19-10-7-18-11-14-3-2-4-15(17)16(14)21-12-13-5-8-20-9-6-13/h2-4,13,18H,5-12H2,1H3.
What are the key properties of N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 358.28 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63059411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).