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

C22H31ClN2O2 — CID 4720435

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O2/c1-4-25(5-2)14-13-24-16-19-9-12-21(22(15-19)26-6-3)27-17-18-7-10-20(23)11-8-18/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3
InChIKeyAPPXTZDBQQVBIK-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.75
Rot. Bonds12

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

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 4720435) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID4720435
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O2/c1-4-25(5-2)14-13-24-16-19-9-12-21(22(15-19)26-6-3)27-17-18-7-10-20(23)11-8-18/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3
InChIKeyAPPXTZDBQQVBIK-UHFFFAOYSA-N
XLogP4.75
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.75
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-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17295740
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718391
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720085
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
N',N'-diethyl-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine;dihydrochloride
CID 17294352
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 4720435) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1cc(CNCCN(CC)CC)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is APPXTZDBQQVBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-4-25(5-2)14-13-24-16-19-9-12-21(22(15-19)26-6-3)27-17-18-7-10-20(23)11-8-18/h7-12,15,24H,4-6,13-14,16-17H2,1-3H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 390.96 g/mol, XLogP of 4.75, 12 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'-diethylethane-1,2-diamine is sourced from PubChem (CID 4720435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).