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

C24H35Cl2NO2 — CID 17331216

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.Cl
InChIInChI=1S/C24H34ClNO2.ClH/c1-3-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)27-4-2)28-19-20-10-13-22(25)14-11-20;/h10-15,17,26H,3-9,16,18-19H2,1-2H3;1H
InChIKeyORZLMSCVUNIKJJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP7.19
Rot. Bonds14

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

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride (PubChem CID 17331216) has the molecular formula C24H35Cl2NO2 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
PubChem CID17331216
Molecular FormulaC24H35Cl2NO2
Molecular Weight440.46 g/mol
Exact Mass439.20
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.Cl
InChIInChI=1S/C24H34ClNO2.ClH/c1-3-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)27-4-2)28-19-20-10-13-22(25)14-11-20;/h10-15,17,26H,3-9,16,18-19H2,1-2H3;1H
InChIKeyORZLMSCVUNIKJJ-UHFFFAOYSA-N
XLogP7.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 57.19
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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
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-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718391
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride (CID 17331216) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride?
The InChIKey is ORZLMSCVUNIKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO2.ClH/c1-3-5-6-7-8-9-16-26-18-21-12-15-23(24(17-21)27-4-2)28-19-20-10-13-22(25)14-11-20;/h10-15,17,26H,3-9,16,18-19H2,1-2H3;1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride has a molecular weight of 440.46 g/mol, XLogP of 7.19, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17331216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).