N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C18H22Br2ClNO2 — CID 17158148

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1c(Br)cc(CNCCc2ccc(OC)cc2)cc1Br.Cl
InChIInChI=1S/C18H21Br2NO2.ClH/c1-3-23-18-16(19)10-14(11-17(18)20)12-21-9-8-13-4-6-15(22-2)7-5-13;/h4-7,10-11,21H,3,8-9,12H2,1-2H3;1H
InChIKeyWSFDIQPDMWABSH-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.37
Rot. Bonds8

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17158148) has the molecular formula C18H22Br2ClNO2 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17158148
Molecular FormulaC18H22Br2ClNO2
Molecular Weight479.64 g/mol
Exact Mass476.97
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1c(Br)cc(CNCCc2ccc(OC)cc2)cc1Br.Cl
InChIInChI=1S/C18H21Br2NO2.ClH/c1-3-23-18-16(19)10-14(11-17(18)20)12-21-9-8-13-4-6-15(22-2)7-5-13;/h4-7,10-11,21H,3,8-9,12H2,1-2H3;1H
InChIKeyWSFDIQPDMWABSH-UHFFFAOYSA-N
XLogP5.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.37
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-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401
3-butoxy-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17207938
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17158148) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is CCOc1c(Br)cc(CNCCc2ccc(OC)cc2)cc1Br.Cl.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is WSFDIQPDMWABSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO2.ClH/c1-3-23-18-16(19)10-14(11-17(18)20)12-21-9-8-13-4-6-15(22-2)7-5-13;/h4-7,10-11,21H,3,8-9,12H2,1-2H3;1H.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 479.64 g/mol, XLogP of 5.37, 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-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17158148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).