3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile

C14H18Br2N2O — CID 62648012

IUPAC3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
SMILESCCOc1c(Br)cc(Br)cc1CNC(CC)CC#N
InChIInChI=1S/C14H18Br2N2O/c1-3-12(5-6-17)18-9-10-7-11(15)8-13(16)14(10)19-4-2/h7-8,12,18H,3-5,9H2,1-2H3
InChIKeyLIYMAMYYMXSQQG-UHFFFAOYSA-N
MW390.12 g/mol
LogP4.39
Rot. Bonds7

About 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile

3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile (PubChem CID 62648012) has the molecular formula C14H18Br2N2O and a molecular weight of 390.12 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
PubChem CID62648012
Molecular FormulaC14H18Br2N2O
Molecular Weight390.12 g/mol
Exact Mass387.98
IUPAC Name3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
SMILESCCOc1c(Br)cc(Br)cc1CNC(CC)CC#N
InChIInChI=1S/C14H18Br2N2O/c1-3-12(5-6-17)18-9-10-7-11(15)8-13(16)14(10)19-4-2/h7-8,12,18H,3-5,9H2,1-2H3
InChIKeyLIYMAMYYMXSQQG-UHFFFAOYSA-N
XLogP4.39
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.12
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylbutan-1-amine
CID 63476481
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156221
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 63454441
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
N-[(3,5-dibromo-2-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226740
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4725454

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile (CID 62648012) is 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile is CCOc1c(Br)cc(Br)cc1CNC(CC)CC#N.
What is the InChIKey of 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile?
The InChIKey is LIYMAMYYMXSQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O/c1-3-12(5-6-17)18-9-10-7-11(15)8-13(16)14(10)19-4-2/h7-8,12,18H,3-5,9H2,1-2H3.
What are the key properties of 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile?
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile has a molecular weight of 390.12 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62648012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).