1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine

C16H17Br2NO2 — CID 82710582

IUPAC1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNOCc1ccccc1
InChIInChI=1S/C16H17Br2NO2/c1-2-20-16-13(8-14(17)9-15(16)18)10-19-21-11-12-6-4-3-5-7-12/h3-9,19H,2,10-11H2,1H3
InChIKeyFUQYBDIZKQCJHA-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.83
Rot. Bonds7

About 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine

1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine (PubChem CID 82710582) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
PubChem CID82710582
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
SMILESCCOc1c(Br)cc(Br)cc1CNOCc1ccccc1
InChIInChI=1S/C16H17Br2NO2/c1-2-20-16-13(8-14(17)9-15(16)18)10-19-21-11-12-6-4-3-5-7-12/h3-9,19H,2,10-11H2,1H3
InChIKeyFUQYBDIZKQCJHA-UHFFFAOYSA-N
XLogP4.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156221
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-thiophen-3-ylmethanamine
CID 55163040
N-[[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126123365
1-(3-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82708969
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine?
The IUPAC name of 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine (CID 82710582) is 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine.
What is the SMILES notation for 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine?
The canonical SMILES for 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine is CCOc1c(Br)cc(Br)cc1CNOCc1ccccc1.
What is the InChIKey of 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine?
The InChIKey is FUQYBDIZKQCJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-2-20-16-13(8-14(17)9-15(16)18)10-19-21-11-12-6-4-3-5-7-12/h3-9,19H,2,10-11H2,1H3.
What are the key properties of 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine?
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine has a molecular weight of 415.13 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine is sourced from PubChem (CID 82710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).