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

C20H29Cl3N2O2 — CID 17294947

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-4-24-20-13-17(14-22-11-12-23(2)3)7-10-19(20)25-15-16-5-8-18(21)9-6-16;;/h5-10,13,22H,4,11-12,14-15H2,1-3H3;2*1H
InChIKeyRTKRMXFABCDNCB-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.81
Rot. Bonds10

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

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 17294947) has the molecular formula C20H29Cl3N2O2 and a molecular weight of 435.82 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID17294947
Molecular FormulaC20H29Cl3N2O2
Molecular Weight435.82 g/mol
Exact Mass434.13
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C20H27ClN2O2.2ClH/c1-4-24-20-13-17(14-22-11-12-23(2)3)7-10-19(20)25-15-16-5-8-18(21)9-6-16;;/h5-10,13,22H,4,11-12,14-15H2,1-3H3;2*1H
InChIKeyRTKRMXFABCDNCB-UHFFFAOYSA-N
XLogP4.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.81
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-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718391
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
N-[[4-(dimethylamino)-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 84749573
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
2-[[3,4-bis[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 146309825
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 17294947) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is CCOc1cc(CNCCN(C)C)ccc1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is RTKRMXFABCDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.2ClH/c1-4-24-20-13-17(14-22-11-12-23(2)3)7-10-19(20)25-15-16-5-8-18(21)9-6-16;;/h5-10,13,22H,4,11-12,14-15H2,1-3H3;2*1H.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 435.82 g/mol, XLogP of 4.81, 10 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-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17294947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).