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

C22H33Cl3N2O2 — CID 17214963

IUPACN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18;;/h6,8-13,24H,4-5,7,14-17H2,1-3H3;2*1H
InChIKeyDKRZSXYYFJGWBK-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.59
Rot. Bonds12

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

N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17214963) has the molecular formula C22H33Cl3N2O2 and a molecular weight of 463.88 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17214963
Molecular FormulaC22H33Cl3N2O2
Molecular Weight463.88 g/mol
Exact Mass462.16
IUPAC NameN-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18;;/h6,8-13,24H,4-5,7,14-17H2,1-3H3;2*1H
InChIKeyDKRZSXYYFJGWBK-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',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine
CID 17214994
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17290756
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526459
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289346
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716967
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 17206174
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethane-1,2-diamine
CID 4720389
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722023

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17214963) is N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1cccc(OC)c1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is DKRZSXYYFJGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2.2ClH/c1-4-25(5-2)15-7-14-24-16-19-8-6-9-21(26-3)22(19)27-17-18-10-12-20(23)13-11-18;;/h6,8-13,24H,4-5,7,14-17H2,1-3H3;2*1H.
What are the key properties of N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-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-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).