2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol

C19H26N2O4 — CID 139947806

IUPAC2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol
SMILESCC(C)(c1ccc(CC(O)O)cc1N)c1cc(N)c(CCO)cc1O
InChIInChI=1S/C19H26N2O4/c1-19(2,13-4-3-11(7-16(13)21)8-18(24)25)14-10-15(20)12(5-6-22)9-17(14)23/h3-4,7,9-10,18,22-25H,5-6,8,20-21H2,1-2H3
InChIKeyZUBOZXSVAHCNIS-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.27
Rot. Bonds6

About 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol

2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol (PubChem CID 139947806) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol
PubChem CID139947806
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol
SMILESCC(C)(c1ccc(CC(O)O)cc1N)c1cc(N)c(CCO)cc1O
InChIInChI=1S/C19H26N2O4/c1-19(2,13-4-3-11(7-16(13)21)8-18(24)25)14-10-15(20)12(5-6-22)9-17(14)23/h3-4,7,9-10,18,22-25H,5-6,8,20-21H2,1-2H3
InChIKeyZUBOZXSVAHCNIS-UHFFFAOYSA-N
XLogP1.27
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-aminophenyl)propyl]-2-tert-butylphenol
CID 167089337
2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid
CID 54013620
2,4-ditert-butyl-5-[2-(4-tert-butyl-3-hydroxyphenyl)ethyl]phenol
CID 138634849
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
2-(2,5-diaminophenyl)ethanol
CID 160672831
2-tert-butyl-5-(2,2-dimethylpropyl)aniline
CID 142239267
2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
CID 66136739
(3-amino-4-tert-butylphenyl)methanesulfonamide
CID 139784455
2-[2-amino-5-(ethylamino)phenyl]ethanol
CID 70494826
5-amino-2-(2-amino-1-hydroxypropan-2-yl)phenol
CID 130001728
3-[5-hydroxy-2-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propane-1,2-diol
CID 19007893
4-(aminomethyl)benzene-1,2-diol;2-(2-aminophenyl)ethanol
CID 167575613

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol?
The IUPAC name of 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol (CID 139947806) is 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol is CC(C)(c1ccc(CC(O)O)cc1N)c1cc(N)c(CCO)cc1O.
What is the InChIKey of 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol?
The InChIKey is ZUBOZXSVAHCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,13-4-3-11(7-16(13)21)8-18(24)25)14-10-15(20)12(5-6-22)9-17(14)23/h3-4,7,9-10,18,22-25H,5-6,8,20-21H2,1-2H3.
What are the key properties of 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol?
2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol has a molecular weight of 346.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[2-[5-amino-2-hydroxy-4-(2-hydroxyethyl)phenyl]propan-2-yl]phenyl]ethane-1,1-diol is sourced from PubChem (CID 139947806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).