N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride

C20H26Cl3NO2 — CID 17289471

IUPACN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl
InChIInChI=1S/C20H25Cl2NO2.ClH/c1-3-5-10-23-13-16-11-18(22)20(19(12-16)24-4-2)25-14-15-6-8-17(21)9-7-15;/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3;1H
InChIKeyAXERPDPJQKZQTB-UHFFFAOYSA-N
MW418.79 g/mol
LogP6.28
Rot. Bonds10

About N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride

N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride (PubChem CID 17289471) has the molecular formula C20H26Cl3NO2 and a molecular weight of 418.79 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
PubChem CID17289471
Molecular FormulaC20H26Cl3NO2
Molecular Weight418.79 g/mol
Exact Mass417.10
IUPAC NameN-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl
InChIInChI=1S/C20H25Cl2NO2.ClH/c1-3-5-10-23-13-16-11-18(22)20(19(12-16)24-4-2)25-14-15-6-8-17(21)9-7-15;/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3;1H
InChIKeyAXERPDPJQKZQTB-UHFFFAOYSA-N
XLogP6.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.79
LogP ≤ 56.28
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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214144
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
3-butoxy-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207881
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214593

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride (CID 17289471) is N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1.Cl.
What is the InChIKey of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride?
The InChIKey is AXERPDPJQKZQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2NO2.ClH/c1-3-5-10-23-13-16-11-18(22)20(19(12-16)24-4-2)25-14-15-6-8-17(21)9-7-15;/h6-9,11-12,23H,3-5,10,13-14H2,1-2H3;1H.
What are the key properties of N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride?
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride has a molecular weight of 418.79 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 17289471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).