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

C15H27Cl3N2O3 — CID 17214212

IUPAC2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OC.Cl.Cl
InChIInChI=1S/C15H25ClN2O3.2ClH/c1-3-21-14-10-12(9-13(16)15(14)20-2)11-18-6-4-5-17-7-8-19;;/h9-10,17-19H,3-8,11H2,1-2H3;2*1H
InChIKeyYDAGTSDROOTYLI-UHFFFAOYSA-N
MW389.75 g/mol
LogP2.65
Rot. Bonds11

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

2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214212) has the molecular formula C15H27Cl3N2O3 and a molecular weight of 389.75 g/mol. Its IUPAC name is 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
PubChem CID17214212
Molecular FormulaC15H27Cl3N2O3
Molecular Weight389.75 g/mol
Exact Mass388.11
IUPAC Name2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OC.Cl.Cl
InChIInChI=1S/C15H25ClN2O3.2ClH/c1-3-21-14-10-12(9-13(16)15(14)20-2)11-18-6-4-5-17-7-8-19;;/h9-10,17-19H,3-8,11H2,1-2H3;2*1H
InChIKeyYDAGTSDROOTYLI-UHFFFAOYSA-N
XLogP2.65
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 52.65
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-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214144
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]heptan-1-amine
CID 4717579
2-[2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]ethylamino]ethanol
CID 4721160
N'-[(3-chloro-4,5-diethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215598
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209367
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128569

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride (CID 17214212) is 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is CCOc1cc(CNCCCNCCO)cc(Cl)c1OC.Cl.Cl.
What is the InChIKey of 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
The InChIKey is YDAGTSDROOTYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2O3.2ClH/c1-3-21-14-10-12(9-13(16)15(14)20-2)11-18-6-4-5-17-7-8-19;;/h9-10,17-19H,3-8,11H2,1-2H3;2*1H.
What are the key properties of 2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride?
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 389.75 g/mol, XLogP of 2.65, 11 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-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).