N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine

C15H21Br2NO2 — CID 43435325

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)C2CCCO2)cc1Br
InChIInChI=1S/C15H21Br2NO2/c1-3-19-15-12(16)7-11(8-13(15)17)9-18-10(2)14-5-4-6-20-14/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyOUWLEZKNMITPMX-UHFFFAOYSA-N
MW407.15 g/mol
LogP4.27
Rot. Bonds6

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine (PubChem CID 43435325) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
PubChem CID43435325
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)C2CCCO2)cc1Br
InChIInChI=1S/C15H21Br2NO2/c1-3-19-15-12(16)7-11(8-13(15)17)9-18-10(2)14-5-4-6-20-14/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyOUWLEZKNMITPMX-UHFFFAOYSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208422
N-[(3-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 60873140
N-[(5-bromothiophen-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43432082
N-[(3,4-dichlorophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208415
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208412
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
CID 28973023
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 75504160
N-[(5-bromofuran-2-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208465

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine (CID 43435325) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine is CCOc1c(Br)cc(CNC(C)C2CCCO2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
The InChIKey is OUWLEZKNMITPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-3-19-15-12(16)7-11(8-13(15)17)9-18-10(2)14-5-4-6-20-14/h7-8,10,14,18H,3-6,9H2,1-2H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine has a molecular weight of 407.15 g/mol, XLogP of 4.27, 6 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]-1-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 43435325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).