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

C22H33Cl3N2O2 — CID 17216179

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCN(CC)CC)c1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-14-24-16-18-11-9-13-21(26-6-3)22(18)27-17-19-10-7-8-12-20(19)23;;/h7-13,24H,4-6,14-17H2,1-3H3;2*1H
InChIKeyNPGJZKLBFQDNTA-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.59
Rot. Bonds12

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

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (PubChem CID 17216179) has the molecular formula C22H33Cl3N2O2 and a molecular weight of 463.88 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
PubChem CID17216179
Molecular FormulaC22H33Cl3N2O2
Molecular Weight463.88 g/mol
Exact Mass462.16
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
SMILESCCOc1cccc(CNCCN(CC)CC)c1OCc1ccccc1Cl.Cl.Cl
InChIInChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-14-24-16-18-11-9-13-21(26-6-3)22(18)27-17-19-10-7-8-12-20(19)23;;/h7-13,24H,4-6,14-17H2,1-3H3;2*1H
InChIKeyNPGJZKLBFQDNTA-UHFFFAOYSA-N
XLogP5.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.59
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-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 17216180
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17206139
N-[(2-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 4719878
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 124869858
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine
CID 4720389
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17206128
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride (CID 17216179) is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is CCOc1cccc(CNCCN(CC)CC)c1OCc1ccccc1Cl.Cl.Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
The InChIKey is NPGJZKLBFQDNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-14-24-16-18-11-9-13-21(26-6-3)22(18)27-17-19-10-7-8-12-20(19)23;;/h7-13,24H,4-6,14-17H2,1-3H3;2*1H.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride?
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride has a molecular weight of 463.88 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 17216179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).