N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

C21H27Cl3N2O2 — CID 17215530

IUPACN'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C21H27Cl3N2O2/c1-3-25-8-5-9-26-13-15-10-19(24)21(20(11-15)27-4-2)28-14-16-6-7-17(22)12-18(16)23/h6-7,10-12,25-26H,3-5,8-9,13-14H2,1-2H3
InChIKeyLQMRVQIIRLLSFC-UHFFFAOYSA-N
MW445.82 g/mol
LogP5.71
Rot. Bonds12

About N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine

N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (PubChem CID 17215530) has the molecular formula C21H27Cl3N2O2 and a molecular weight of 445.82 g/mol. Its IUPAC name is N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
PubChem CID17215530
Molecular FormulaC21H27Cl3N2O2
Molecular Weight445.82 g/mol
Exact Mass444.11
IUPAC NameN'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
SMILESCCNCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C21H27Cl3N2O2/c1-3-25-8-5-9-26-13-15-10-19(24)21(20(11-15)27-4-2)28-14-16-6-7-17(22)12-18(16)23/h6-7,10-12,25-26H,3-5,8-9,13-14H2,1-2H3
InChIKeyLQMRVQIIRLLSFC-UHFFFAOYSA-N
XLogP5.71
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215527
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722106
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526136
2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214160
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethylaniline
CID 126123231
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126127578

Frequently Asked Questions

What is the IUPAC name of N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The IUPAC name of N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine (CID 17215530) is N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is CCNCCCNCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
The InChIKey is LQMRVQIIRLLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N2O2/c1-3-25-8-5-9-26-13-15-10-19(24)21(20(11-15)27-4-2)28-14-16-6-7-17(22)12-18(16)23/h6-7,10-12,25-26H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine?
N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine has a molecular weight of 445.82 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine is sourced from PubChem (CID 17215530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).