N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

C19H27Cl3N2O2 — CID 17294648

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCOc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O2.2ClH/c1-22(2)11-10-21-13-16-6-9-18(19(12-16)23-3)24-14-15-4-7-17(20)8-5-15;;/h4-9,12,21H,10-11,13-14H2,1-3H3;2*1H
InChIKeyCMEAIKCSMJSMOW-UHFFFAOYSA-N
MW421.80 g/mol
LogP4.42
Rot. Bonds9

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 17294648) has the molecular formula C19H27Cl3N2O2 and a molecular weight of 421.80 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID17294648
Molecular FormulaC19H27Cl3N2O2
Molecular Weight421.80 g/mol
Exact Mass420.11
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCOc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O2.2ClH/c1-22(2)11-10-21-13-16-6-9-18(19(12-16)23-3)24-14-15-4-7-17(20)8-5-15;;/h4-9,12,21H,10-11,13-14H2,1-3H3;2*1H
InChIKeyCMEAIKCSMJSMOW-UHFFFAOYSA-N
XLogP4.42
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290583
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
N',N'-diethyl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17294352
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 17294648) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is COc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is CMEAIKCSMJSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2.2ClH/c1-22(2)11-10-21-13-16-6-9-18(19(12-16)23-3)24-14-15-4-7-17(20)8-5-15;;/h4-9,12,21H,10-11,13-14H2,1-3H3;2*1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 421.80 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).