N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine

C23H33ClN2O2 — CID 66538020

IUPACN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H33ClN2O2/c1-5-26(6-2)12-11-25-16-20-14-22(27-7-3)23(15-21(20)24)28-17-19-10-8-9-18(4)13-19/h8-10,13-15,25H,5-7,11-12,16-17H2,1-4H3
InChIKeyCUXDQPMCWQGUKB-UHFFFAOYSA-N
MW404.98 g/mol
LogP5.06
Rot. Bonds12

About N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine

N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 66538020) has the molecular formula C23H33ClN2O2 and a molecular weight of 404.98 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID66538020
Molecular FormulaC23H33ClN2O2
Molecular Weight404.98 g/mol
Exact Mass404.22
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H33ClN2O2/c1-5-26(6-2)12-11-25-16-20-14-22(27-7-3)23(15-21(20)24)28-17-19-10-8-9-18(4)13-19/h8-10,13-15,25H,5-7,11-12,16-17H2,1-4H3
InChIKeyCUXDQPMCWQGUKB-UHFFFAOYSA-N
XLogP5.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.98
LogP ≤ 55.06
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-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66537532
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66531414
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66529796
2-[5-chloro-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538127
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 66538020) is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1cc(CNCCN(CC)CC)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is CUXDQPMCWQGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O2/c1-5-26(6-2)12-11-25-16-20-14-22(27-7-3)23(15-21(20)24)28-17-19-10-8-9-18(4)13-19/h8-10,13-15,25H,5-7,11-12,16-17H2,1-4H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 404.98 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 66538020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).