2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid

C22H31NO6 — CID 21152650

IUPAC2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
SMILESCCN(CCO)CCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H19NO.C10H12O5/c1-2-13(10-11-14)9-8-12-6-4-3-5-7-12;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h3-7,14H,2,8-11H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyMHPSZSFBRWUZOT-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.95
Rot. Bonds10

About 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid

2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid (PubChem CID 21152650) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
PubChem CID21152650
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid
SMILESCCN(CCO)CCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C12H19NO.C10H12O5/c1-2-13(10-11-14)9-8-12-6-4-3-5-7-12;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h3-7,14H,2,8-11H2,1H3;4-5H,1-3H3,(H,11,12)
InChIKeyMHPSZSFBRWUZOT-UHFFFAOYSA-N
XLogP2.95
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
2-[(2-methoxyphenyl)methyl-(2-phenylethyl)amino]ethanol
CID 110932203
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
5-[ethyl-[1-(2-methoxyphenyl)propan-2-yl]amino]pentan-1-ol;3,4,5-trimethoxybenzoic acid
CID 21152653
N-ethyl-N-[2-(4-fluoro-3-methoxyphenyl)ethyl]-2-phenylethanamine
CID 14901820
N-(2-hydroxyethyl)-3-methoxy-4-methyl-N-(2-phenylethyl)benzamide
CID 111122063
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379
2-[ethyl(4-phenylbutyl)amino]ethanol
CID 114334503

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid (CID 21152650) is 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid is CCN(CCO)CCc1ccccc1.COc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid?
The InChIKey is MHPSZSFBRWUZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C10H12O5/c1-2-13(10-11-14)9-8-12-6-4-3-5-7-12;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h3-7,14H,2,8-11H2,1H3;4-5H,1-3H3,(H,11,12).
What are the key properties of 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid?
2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid has a molecular weight of 405.49 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-phenylethyl)amino]ethanol;3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 21152650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).