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

C22H29BrCl3NO2 — CID 17291105

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl
InChIInChI=1S/C22H28BrCl2NO2.ClH/c1-3-5-6-7-10-26-14-16-11-19(23)22(21(12-16)27-4-2)28-15-17-8-9-18(24)13-20(17)25;/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3;1H
InChIKeyDAANREFYPSCFSU-UHFFFAOYSA-N
MW525.74 g/mol
LogP7.83
Rot. Bonds12

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

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride (PubChem CID 17291105) has the molecular formula C22H29BrCl3NO2 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
PubChem CID17291105
Molecular FormulaC22H29BrCl3NO2
Molecular Weight525.74 g/mol
Exact Mass523.04
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
SMILESCCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl
InChIInChI=1S/C22H28BrCl2NO2.ClH/c1-3-5-6-7-10-26-14-16-11-19(23)22(21(12-16)27-4-2)28-15-17-8-9-18(24)13-20(17)25;/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3;1H
InChIKeyDAANREFYPSCFSU-UHFFFAOYSA-N
XLogP7.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.83
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-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215530

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride (CID 17291105) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride is CCCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride?
The InChIKey is DAANREFYPSCFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrCl2NO2.ClH/c1-3-5-6-7-10-26-14-16-11-19(23)22(21(12-16)27-4-2)28-15-17-8-9-18(24)13-20(17)25;/h8-9,11-13,26H,3-7,10,14-15H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride has a molecular weight of 525.74 g/mol, XLogP of 7.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride is sourced from PubChem (CID 17291105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).