1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

C22H34Cl2N2O3 — CID 17055015

IUPAC1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCCOc1cc(CNCCNCC(C)O)ccc1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C22H32N2O3.2ClH/c1-4-26-22-13-20(15-24-12-11-23-14-18(3)25)9-10-21(22)27-16-19-7-5-17(2)6-8-19;;/h5-10,13,18,23-25H,4,11-12,14-16H2,1-3H3;2*1H
InChIKeyFPBFSLZFYIOSJS-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.88
Rot. Bonds12

About 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (PubChem CID 17055015) has the molecular formula C22H34Cl2N2O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
PubChem CID17055015
Molecular FormulaC22H34Cl2N2O3
Molecular Weight445.43 g/mol
Exact Mass444.19
IUPAC Name1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
SMILESCCOc1cc(CNCCNCC(C)O)ccc1OCc1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C22H32N2O3.2ClH/c1-4-26-22-13-20(15-24-12-11-23-14-18(3)25)9-10-21(22)27-16-19-7-5-17(2)6-8-19;;/h5-10,13,18,23-25H,4,11-12,14-16H2,1-3H3;2*1H
InChIKeyFPBFSLZFYIOSJS-UHFFFAOYSA-N
XLogP3.88
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.88
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

(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209453
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
(2R)-1-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997036
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
(2S)-1-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51997058
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17055041
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (CID 17055015) is 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is CCOc1cc(CNCCNCC(C)O)ccc1OCc1ccc(C)cc1.Cl.Cl.
What is the InChIKey of 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
The InChIKey is FPBFSLZFYIOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3.2ClH/c1-4-26-22-13-20(15-24-12-11-23-14-18(3)25)9-10-21(22)27-16-19-7-5-17(2)6-8-19;;/h5-10,13,18,23-25H,4,11-12,14-16H2,1-3H3;2*1H.
What are the key properties of 1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?
1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride has a molecular weight of 445.43 g/mol, XLogP of 3.88, 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-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 17055015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).