N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine

C14H19Br2NO2 — CID 55188959

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
SMILESCCOc1c(Br)cc(CNC2CCCOC2)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-2-19-14-12(15)6-10(7-13(14)16)8-17-11-4-3-5-18-9-11/h6-7,11,17H,2-5,8-9H2,1H3
InChIKeyXAXXTQYLYAILQG-UHFFFAOYSA-N
MW393.12 g/mol
LogP3.88
Rot. Bonds5

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine (PubChem CID 55188959) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
PubChem CID55188959
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
SMILESCCOc1c(Br)cc(CNC2CCCOC2)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-2-19-14-12(15)6-10(7-13(14)16)8-17-11-4-3-5-18-9-11/h6-7,11,17H,2-5,8-9H2,1H3
InChIKeyXAXXTQYLYAILQG-UHFFFAOYSA-N
XLogP3.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 98485911
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 55188586
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43220867
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43435325
N-[(2-bromophenyl)methyl]oxan-3-amine
CID 63360139
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
CID 106184541
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]oxan-3-amine
CID 63359991
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 63360174
N-[(4-butoxyphenyl)methyl]oxan-3-amine
CID 63360097

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine (CID 55188959) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine is CCOc1c(Br)cc(CNC2CCCOC2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine?
The InChIKey is XAXXTQYLYAILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-2-19-14-12(15)6-10(7-13(14)16)8-17-11-4-3-5-18-9-11/h6-7,11,17H,2-5,8-9H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine has a molecular weight of 393.12 g/mol, XLogP of 3.88, 5 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-ethoxyphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 55188959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).