N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine

C20H25Br2NO2 — CID 112752192

IUPACN-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)c(OCCOCc2ccccc2)c(Br)c1
InChIInChI=1S/C20H25Br2NO2/c1-15(2)12-23-13-17-10-18(21)20(19(22)11-17)25-9-8-24-14-16-6-4-3-5-7-16/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3
InChIKeyZIRNLWRHPNVBQH-UHFFFAOYSA-N
MW471.23 g/mol
LogP5.55
Rot. Bonds10

About N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 112752192) has the molecular formula C20H25Br2NO2 and a molecular weight of 471.23 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID112752192
Molecular FormulaC20H25Br2NO2
Molecular Weight471.23 g/mol
Exact Mass469.03
IUPAC NameN-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)c(OCCOCc2ccccc2)c(Br)c1
InChIInChI=1S/C20H25Br2NO2/c1-15(2)12-23-13-17-10-18(21)20(19(22)11-17)25-9-8-24-14-16-6-4-3-5-7-16/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3
InChIKeyZIRNLWRHPNVBQH-UHFFFAOYSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.23
LogP ≤ 55.55
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-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 62445450
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
CID 164892875
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744122
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 112752192) is N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Br)c(OCCOCc2ccccc2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZIRNLWRHPNVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Br2NO2/c1-15(2)12-23-13-17-10-18(21)20(19(22)11-17)25-9-8-24-14-16-6-4-3-5-7-16/h3-7,10-11,15,23H,8-9,12-14H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 471.23 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 112752192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).