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

C23H30BrCl2NO2 — CID 66532640

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C23H30BrCl2NO2/c1-3-5-6-7-8-11-27-15-18-12-22(28-4-2)23(14-20(18)24)29-16-17-9-10-19(25)13-21(17)26/h9-10,12-14,27H,3-8,11,15-16H2,1-2H3
InChIKeyIVODYYDWOMCKON-UHFFFAOYSA-N
MW503.31 g/mol
LogP7.79
Rot. Bonds13

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

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (PubChem CID 66532640) has the molecular formula C23H30BrCl2NO2 and a molecular weight of 503.31 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
PubChem CID66532640
Molecular FormulaC23H30BrCl2NO2
Molecular Weight503.31 g/mol
Exact Mass501.08
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C23H30BrCl2NO2/c1-3-5-6-7-8-11-27-15-18-12-22(28-4-2)23(14-20(18)24)29-16-17-9-10-19(25)13-21(17)26/h9-10,12-14,27H,3-8,11,15-16H2,1-2H3
InChIKeyIVODYYDWOMCKON-UHFFFAOYSA-N
XLogP7.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.31
LogP ≤ 57.79
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine (CID 66532640) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
The InChIKey is IVODYYDWOMCKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrCl2NO2/c1-3-5-6-7-8-11-27-15-18-12-22(28-4-2)23(14-20(18)24)29-16-17-9-10-19(25)13-21(17)26/h9-10,12-14,27H,3-8,11,15-16H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine has a molecular weight of 503.31 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine is sourced from PubChem (CID 66532640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).