N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride

C22H30Cl3NO2 — CID 17293956

IUPACN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C22H29Cl2NO2.ClH/c1-3-4-5-6-7-13-25-15-17-11-12-21(22(14-17)26-2)27-16-18-19(23)9-8-10-20(18)24;/h8-12,14,25H,3-7,13,15-16H2,1-2H3;1H
InChIKeyODDDRHMCMRGTAA-UHFFFAOYSA-N
MW446.85 g/mol
LogP7.06
Rot. Bonds12

About N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride

N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17293956) has the molecular formula C22H30Cl3NO2 and a molecular weight of 446.85 g/mol. Its IUPAC name is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
PubChem CID17293956
Molecular FormulaC22H30Cl3NO2
Molecular Weight446.85 g/mol
Exact Mass445.13
IUPAC NameN-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.Cl
InChIInChI=1S/C22H29Cl2NO2.ClH/c1-3-4-5-6-7-13-25-15-17-11-12-21(22(14-17)26-2)27-16-18-19(23)9-8-10-20(18)24;/h8-12,14,25H,3-7,13,15-16H2,1-2H3;1H
InChIKeyODDDRHMCMRGTAA-UHFFFAOYSA-N
XLogP7.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.85
LogP ≤ 57.06
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',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332696
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17293943
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride (CID 17293956) is N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is ODDDRHMCMRGTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2NO2.ClH/c1-3-4-5-6-7-13-25-15-17-11-12-21(22(14-17)26-2)27-16-18-19(23)9-8-10-20(18)24;/h8-12,14,25H,3-7,13,15-16H2,1-2H3;1H.
What are the key properties of N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 446.85 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).