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

C16H25Br2NO2 — CID 107743703

IUPACN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCCCCOc1c(Br)cc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO2/c1-16(2,3)19-11-12-9-13(17)15(14(18)10-12)21-8-6-5-7-20-4/h9-10,19H,5-8,11H2,1-4H3
InChIKeyJHTXOHLUDRFROS-UHFFFAOYSA-N
MW423.19 g/mol
LogP4.91
Rot. Bonds8

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

N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 107743703) has the molecular formula C16H25Br2NO2 and a molecular weight of 423.19 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID107743703
Molecular FormulaC16H25Br2NO2
Molecular Weight423.19 g/mol
Exact Mass421.03
IUPAC NameN-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCCCCOc1c(Br)cc(CNC(C)(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO2/c1-16(2,3)19-11-12-9-13(17)15(14(18)10-12)21-8-6-5-7-20-4/h9-10,19H,5-8,11H2,1-4H3
InChIKeyJHTXOHLUDRFROS-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.19
LogP ≤ 54.91
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

4-[2,6-dibromo-4-[(tert-butylamino)methyl]phenoxy]butan-1-ol
CID 107743612
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3,5-dibromo-4-(2-methoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743677
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
2-methyl-N-[2-(2,4,6-tribromophenoxy)ethyl]propan-2-amine
CID 63501413
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056484
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 104647181

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 107743703) is N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine is COCCCCOc1c(Br)cc(CNC(C)(C)C)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is JHTXOHLUDRFROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO2/c1-16(2,3)19-11-12-9-13(17)15(14(18)10-12)21-8-6-5-7-20-4/h9-10,19H,5-8,11H2,1-4H3.
What are the key properties of N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 423.19 g/mol, XLogP of 4.91, 8 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-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107743703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).