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

C21H28Cl3NO2 — CID 17290984

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl
InChIInChI=1S/C21H27Cl2NO2.ClH/c1-3-5-6-11-24-14-16-7-10-20(21(12-16)25-4-2)26-15-17-8-9-18(22)13-19(17)23;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H
InChIKeyLWBXPGDHAJFFHR-UHFFFAOYSA-N
MW432.82 g/mol
LogP6.67
Rot. Bonds11

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride (PubChem CID 17290984) has the molecular formula C21H28Cl3NO2 and a molecular weight of 432.82 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
PubChem CID17290984
Molecular FormulaC21H28Cl3NO2
Molecular Weight432.82 g/mol
Exact Mass431.12
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl
InChIInChI=1S/C21H27Cl2NO2.ClH/c1-3-5-6-11-24-14-16-7-10-20(21(12-16)25-4-2)26-15-17-8-9-18(22)13-19(17)23;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H
InChIKeyLWBXPGDHAJFFHR-UHFFFAOYSA-N
XLogP6.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.82
LogP ≤ 56.67
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
CID 17214534
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride (CID 17290984) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride is CCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1.Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The InChIKey is LWBXPGDHAJFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO2.ClH/c1-3-5-6-11-24-14-16-7-10-20(21(12-16)25-4-2)26-15-17-8-9-18(22)13-19(17)23;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride has a molecular weight of 432.82 g/mol, XLogP of 6.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 17290984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).