4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

C26H34N4O6 — CID 66751470

IUPAC4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNCCc1c[nH]c2ccc(O)cc12.NCCc1ccc(O)c(O)c1.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12N2O.C8H11NO3.C8H11NO2/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;9-4-8(12)5-1-2-6(10)7(11)3-5;9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5-6,12-13H,3-4,11H2;1-3,8,10-12H,4,9H2;1-2,5,10-11H,3-4,9H2/t;8-;/m.0./s1
InChIKeyLWTCYDUKKGMJJF-JGUUTJLBSA-N
MW498.58 g/mol
LogP2.06
Rot. Bonds6

About 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 66751470) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
PubChem CID66751470
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
SMILESNCCc1c[nH]c2ccc(O)cc12.NCCc1ccc(O)c(O)c1.NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12N2O.C8H11NO3.C8H11NO2/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;9-4-8(12)5-1-2-6(10)7(11)3-5;9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5-6,12-13H,3-4,11H2;1-3,8,10-12H,4,9H2;1-2,5,10-11H,3-4,9H2/t;8-;/m.0./s1
InChIKeyLWTCYDUKKGMJJF-JGUUTJLBSA-N
XLogP2.06
TPSA215.23 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 52.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
CID 67527789
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174747773
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
strontium;4-(2-aminoethyl)benzene-1,2-diol;hydride
CID 174942711
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
2-[5-(2-phenylethyl)-1H-indol-3-yl]ethanamine
CID 22419950
4-(2-aminoethyl)benzene-1,2-diol;nickel
CID 175198518
CID 159860777
CID 159860777
4-(2-aminoethyl)benzene-1,2-diol;methane
CID 175755753
3-propyl-1H-indol-5-ol
CID 15366338

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol (CID 66751470) is 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol is NCCc1c[nH]c2ccc(O)cc12.NCCc1ccc(O)c(O)c1.NC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is LWTCYDUKKGMJJF-JGUUTJLBSA-N. The full InChI is InChI=1S/C10H12N2O.C8H11NO3.C8H11NO2/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;9-4-8(12)5-1-2-6(10)7(11)3-5;9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5-6,12-13H,3-4,11H2;1-3,8,10-12H,4,9H2;1-2,5,10-11H,3-4,9H2/t;8-;/m.0./s1.
What are the key properties of 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol?
4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 498.58 g/mol, XLogP of 2.06, 6 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 66751470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).