2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride

C21H31Cl3N2O3 — CID 17214142

IUPAC2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H29ClN2O3.2ClH/c1-2-26-20-14-18(15-24-10-6-9-23-11-12-25)13-19(22)21(20)27-16-17-7-4-3-5-8-17;;/h3-5,7-8,13-14,23-25H,2,6,9-12,15-16H2,1H3;2*1H
InChIKeyMUKYLMXGFSGOCS-UHFFFAOYSA-N
MW465.85 g/mol
LogP4.22
Rot. Bonds13

About 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride

2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214142) has the molecular formula C21H31Cl3N2O3 and a molecular weight of 465.85 g/mol. Its IUPAC name is 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
PubChem CID17214142
Molecular FormulaC21H31Cl3N2O3
Molecular Weight465.85 g/mol
Exact Mass464.14
IUPAC Name2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C21H29ClN2O3.2ClH/c1-2-26-20-14-18(15-24-10-6-9-23-11-12-25)13-19(22)21(20)27-16-17-7-4-3-5-8-17;;/h3-5,7-8,13-14,23-25H,2,6,9-12,15-16H2,1H3;2*1H
InChIKeyMUKYLMXGFSGOCS-UHFFFAOYSA-N
XLogP4.22
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.85
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214144
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
2-[(3,5-dichloro-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17196015
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210496
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (CID 17214142) is 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is CCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The InChIKey is MUKYLMXGFSGOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3.2ClH/c1-2-26-20-14-18(15-24-10-6-9-23-11-12-25)13-19(22)21(20)27-16-17-7-4-3-5-8-17;;/h3-5,7-8,13-14,23-25H,2,6,9-12,15-16H2,1H3;2*1H.
What are the key properties of 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 465.85 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).