2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol

C23H38N4O5 — CID 68517296

IUPAC2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol
SMILESCOc1c(C)cc(NCCO)cc1NCCO.Cc1c(NCCO)cccc1NCCO
InChIInChI=1S/C12H20N2O3.C11H18N2O2/c1-9-7-10(13-3-5-15)8-11(12(9)17-2)14-4-6-16;1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h7-8,13-16H,3-6H2,1-2H3;2-4,12-15H,5-8H2,1H3
InChIKeyKIAWDKJFWSKQQH-UHFFFAOYSA-N
MW450.58 g/mol
LogP1.62
Rot. Bonds13

About 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol

2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol (PubChem CID 68517296) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol
PubChem CID68517296
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Name2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol
SMILESCOc1c(C)cc(NCCO)cc1NCCO.Cc1c(NCCO)cccc1NCCO
InChIInChI=1S/C12H20N2O3.C11H18N2O2/c1-9-7-10(13-3-5-15)8-11(12(9)17-2)14-4-6-16;1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h7-8,13-16H,3-6H2,1-2H3;2-4,12-15H,5-8H2,1H3
InChIKeyKIAWDKJFWSKQQH-UHFFFAOYSA-N
XLogP1.62
TPSA138.27 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 51.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-3,5-dimethylanilino)ethanol
CID 82491310
2-(3-amino-4-methoxy-5-methylanilino)ethanol
CID 143181854
2-(2,3-dimethoxyanilino)ethanol
CID 174734615
2-(3-chloro-2-methoxyanilino)ethanol
CID 130667587
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
2-[3-(2-hydroxyethylamino)-2-(methoxymethyl)anilino]ethanol
CID 91146715
ethane;2-(4-methoxy-3-methylanilino)ethanol
CID 142353980
N-[(2,6-difluorophenyl)methyl]-3-methoxy-2,4-dimethylaniline
CID 43738958
2-(2-hydroxyethylamino)-6-methylphenol
CID 68893139
N'-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 54805936
3-[(3-methoxy-2,4-dimethylanilino)methyl]phenol
CID 43739022
methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol?
The IUPAC name of 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol (CID 68517296) is 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol.
What is the SMILES notation for 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol?
The canonical SMILES for 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol is COc1c(C)cc(NCCO)cc1NCCO.Cc1c(NCCO)cccc1NCCO.
What is the InChIKey of 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol?
The InChIKey is KIAWDKJFWSKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3.C11H18N2O2/c1-9-7-10(13-3-5-15)8-11(12(9)17-2)14-4-6-16;1-9-10(12-5-7-14)3-2-4-11(9)13-6-8-15/h7-8,13-16H,3-6H2,1-2H3;2-4,12-15H,5-8H2,1H3.
What are the key properties of 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol?
2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol has a molecular weight of 450.58 g/mol, XLogP of 1.62, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylamino)-4-methoxy-5-methylanilino]ethanol;2-[3-(2-hydroxyethylamino)-2-methylanilino]ethanol is sourced from PubChem (CID 68517296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).