2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride

C21H32Cl2N2O3 — CID 17054772

IUPAC2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCCOc1cccc(CNCCNCCO)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C21H30N2O3.2ClH/c1-3-25-20-6-4-5-19(15-23-12-11-22-13-14-24)21(20)26-16-18-9-7-17(2)8-10-18;;/h4-10,22-24H,3,11-16H2,1-2H3;2*1H
InChIKeyVAHCOZSAPZFRIO-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.49
Rot. Bonds12

About 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride

2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride (PubChem CID 17054772) has the molecular formula C21H32Cl2N2O3 and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
PubChem CID17054772
Molecular FormulaC21H32Cl2N2O3
Molecular Weight431.40 g/mol
Exact Mass430.18
IUPAC Name2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCCOc1cccc(CNCCNCCO)c1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C21H30N2O3.2ClH/c1-3-25-20-6-4-5-19(15-23-12-11-22-13-14-24)21(20)26-16-18-9-7-17(2)8-10-18;;/h4-10,22-24H,3,11-16H2,1-2H3;2*1H
InChIKeyVAHCOZSAPZFRIO-UHFFFAOYSA-N
XLogP3.49
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.49
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-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 6472106
2-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 4724426
2-[3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]propylamino]ethanol
CID 17214307
2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17054714
N-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17054761
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17206149
2-[(3-methoxy-2-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2959356
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
N-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 17054688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride (CID 17054772) is 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride is CCOc1cccc(CNCCNCCO)c1OCc1ccc(C)cc1.Cl.Cl.
What is the InChIKey of 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The InChIKey is VAHCOZSAPZFRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.2ClH/c1-3-25-20-6-4-5-19(15-23-12-11-22-13-14-24)21(20)26-16-18-9-7-17(2)8-10-18;;/h4-10,22-24H,3,11-16H2,1-2H3;2*1H.
What are the key properties of 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride?
2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride has a molecular weight of 431.40 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17054772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).