(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol

C21H29NO4 — CID 171057812

IUPAC(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol
SMILESCCOCCOc1ccc(C[C@@H](CO)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H29NO4/c1-3-25-12-13-26-21-10-4-17(5-11-21)14-19(16-23)22-15-18-6-8-20(24-2)9-7-18/h4-11,19,22-23H,3,12-16H2,1-2H3/t19-/m0/s1
InChIKeyBJSZVDXFJJILRF-IBGZPJMESA-N
MW359.47 g/mol
LogP2.80
Rot. Bonds12

About (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol

(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol (PubChem CID 171057812) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol
PubChem CID171057812
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol
SMILESCCOCCOc1ccc(C[C@@H](CO)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C21H29NO4/c1-3-25-12-13-26-21-10-4-17(5-11-21)14-19(16-23)22-15-18-6-8-20(24-2)9-7-18/h4-11,19,22-23H,3,12-16H2,1-2H3/t19-/m0/s1
InChIKeyBJSZVDXFJJILRF-IBGZPJMESA-N
XLogP2.80
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708
4-ethoxy-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 66058011
(2S)-2-(2-hydroxypropylamino)-3-(4-methoxyphenyl)propan-1-ol
CID 154008770
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
3-[(4-methoxyphenyl)methylamino]pentan-1-ol
CID 111449217
(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]butan-1-ol
CID 28723100
2-(2-ethoxyethylamino)-3-phenylpropan-1-ol
CID 63261508
4-ethoxy-1-(4-methoxyphenyl)butan-2-ol
CID 62606919
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
2-[(4-propoxyphenyl)methylamino]propan-1-ol
CID 43499524
[4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]phenyl]methanol
CID 107230230

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol (CID 171057812) is (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol is CCOCCOc1ccc(C[C@@H](CO)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol?
The InChIKey is BJSZVDXFJJILRF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-25-12-13-26-21-10-4-17(5-11-21)14-19(16-23)22-15-18-6-8-20(24-2)9-7-18/h4-11,19,22-23H,3,12-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol?
(2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol has a molecular weight of 359.47 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(4-methoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 171057812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).