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

C23H31Cl2NO2 — CID 4716899

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-4-2)28-17-19-10-11-20(24)15-21(19)25/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyIWPXIOPSSXRGGY-UHFFFAOYSA-N
MW424.41 g/mol
LogP7.03
Rot. Bonds13

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine (PubChem CID 4716899) has the molecular formula C23H31Cl2NO2 and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
PubChem CID4716899
Molecular FormulaC23H31Cl2NO2
Molecular Weight424.41 g/mol
Exact Mass423.17
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-4-2)28-17-19-10-11-20(24)15-21(19)25/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3
InChIKeyIWPXIOPSSXRGGY-UHFFFAOYSA-N
XLogP7.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 57.03
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]pentan-1-amine;hydrochloride
CID 17290984
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
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine (CID 4716899) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine is CCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
The InChIKey is IWPXIOPSSXRGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO2/c1-3-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-4-2)28-17-19-10-11-20(24)15-21(19)25/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine has a molecular weight of 424.41 g/mol, XLogP of 7.03, 13 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]heptan-1-amine is sourced from PubChem (CID 4716899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).