N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine

C16H26BrNO2 — CID 63501576

IUPACN-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
SMILESCCCCCCOc1ccc(CNCCOC)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-3-4-5-6-10-20-16-8-7-14(12-15(16)17)13-18-9-11-19-2/h7-8,12,18H,3-6,9-11,13H2,1-2H3
InChIKeyLAJIQJASJSRSBI-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.14
Rot. Bonds11

About N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine

N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine (PubChem CID 63501576) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
PubChem CID63501576
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
SMILESCCCCCCOc1ccc(CNCCOC)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-3-4-5-6-10-20-16-8-7-14(12-15(16)17)13-18-9-11-19-2/h7-8,12,18H,3-6,9-11,13H2,1-2H3
InChIKeyLAJIQJASJSRSBI-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methoxyethanamine
CID 115942254
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine (CID 63501576) is N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine is CCCCCCOc1ccc(CNCCOC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine?
The InChIKey is LAJIQJASJSRSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-3-4-5-6-10-20-16-8-7-14(12-15(16)17)13-18-9-11-19-2/h7-8,12,18H,3-6,9-11,13H2,1-2H3.
What are the key properties of N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine?
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine has a molecular weight of 344.29 g/mol, XLogP of 4.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63501576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).