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

C23H32Cl3NO2 — CID 17331190

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C23H31Cl2NO2.ClH/c1-3-4-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-2)28-17-19-10-11-20(24)15-21(19)25;/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3;1H
InChIKeyWYGREFSXQRFTQV-UHFFFAOYSA-N
MW460.87 g/mol
LogP7.45
Rot. Bonds13

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride (PubChem CID 17331190) has the molecular formula C23H32Cl3NO2 and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
PubChem CID17331190
Molecular FormulaC23H32Cl3NO2
Molecular Weight460.87 g/mol
Exact Mass459.15
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
SMILESCCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C23H31Cl2NO2.ClH/c1-3-4-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-2)28-17-19-10-11-20(24)15-21(19)25;/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3;1H
InChIKeyWYGREFSXQRFTQV-UHFFFAOYSA-N
XLogP7.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 57.45
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-methoxyphenyl]methyl]pentan-1-amine
CID 4716681
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-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 4716372
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716843
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291681
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723938

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride (CID 17331190) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride is CCCCCCCCNCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride?
The InChIKey is WYGREFSXQRFTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2NO2.ClH/c1-3-4-5-6-7-8-13-26-16-18-9-12-22(23(14-18)27-2)28-17-19-10-11-20(24)15-21(19)25;/h9-12,14-15,26H,3-8,13,16-17H2,1-2H3;1H.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride?
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride has a molecular weight of 460.87 g/mol, XLogP of 7.45, 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-methoxyphenyl]methyl]octan-1-amine;hydrochloride is sourced from PubChem (CID 17331190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).