N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine

C22H28BrCl2NO2 — CID 66533757

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C22H28BrCl2NO2/c1-3-5-6-7-10-26-14-17-12-21(27-4-2)22(13-18(17)23)28-15-16-8-9-19(24)20(25)11-16/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3
InChIKeyBBJCHTHBUKTTEM-UHFFFAOYSA-N
MW489.28 g/mol
LogP7.40
Rot. Bonds12

About N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine (PubChem CID 66533757) has the molecular formula C22H28BrCl2NO2 and a molecular weight of 489.28 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
PubChem CID66533757
Molecular FormulaC22H28BrCl2NO2
Molecular Weight489.28 g/mol
Exact Mass487.07
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
SMILESCCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C22H28BrCl2NO2/c1-3-5-6-7-10-26-14-17-12-21(27-4-2)22(13-18(17)23)28-15-16-8-9-19(24)20(25)11-16/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3
InChIKeyBBJCHTHBUKTTEM-UHFFFAOYSA-N
XLogP7.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 57.40
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-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine (CID 66533757) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine is CCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine?
The InChIKey is BBJCHTHBUKTTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrCl2NO2/c1-3-5-6-7-10-26-14-17-12-21(27-4-2)22(13-18(17)23)28-15-16-8-9-19(24)20(25)11-16/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine has a molecular weight of 489.28 g/mol, XLogP of 7.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine is sourced from PubChem (CID 66533757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).