1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

C21H31Cl2FN2O3 — CID 17216203

IUPAC1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCCOc1cccc(CNCCNCC(C)O)c1OCc1ccccc1F.Cl.Cl
InChIInChI=1S/C21H29FN2O3.2ClH/c1-3-26-20-10-6-8-17(14-24-12-11-23-13-16(2)25)21(20)27-15-18-7-4-5-9-19(18)22;;/h4-10,16,23-25H,3,11-15H2,1-2H3;2*1H
InChIKeyORHCMHWUHIJDGJ-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.71
Rot. Bonds12

About 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (PubChem CID 17216203) has the molecular formula C21H31Cl2FN2O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
PubChem CID17216203
Molecular FormulaC21H31Cl2FN2O3
Molecular Weight449.39 g/mol
Exact Mass448.17
IUPAC Name1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCCOc1cccc(CNCCNCC(C)O)c1OCc1ccccc1F.Cl.Cl
InChIInChI=1S/C21H29FN2O3.2ClH/c1-3-26-20-10-6-8-17(14-24-12-11-23-13-16(2)25)21(20)27-15-18-7-4-5-9-19(18)22;;/h4-10,16,23-25H,3,11-15H2,1-2H3;2*1H
InChIKeyORHCMHWUHIJDGJ-UHFFFAOYSA-N
XLogP3.71
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.71
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

1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617
1-[2-[(2-ethoxyphenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 2967945
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
2-(2,4-dichlorophenyl)-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17209966
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291289
2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2951461
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 17212648
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212595

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (CID 17216203) is 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is CCOc1cccc(CNCCNCC(C)O)c1OCc1ccccc1F.Cl.Cl.
What is the InChIKey of 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The InChIKey is ORHCMHWUHIJDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3.2ClH/c1-3-26-20-10-6-8-17(14-24-12-11-23-13-16(2)25)21(20)27-15-18-7-4-5-9-19(18)22;;/h4-10,16,23-25H,3,11-15H2,1-2H3;2*1H.
What are the key properties of 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride has a molecular weight of 449.39 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 17216203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).