6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol

C9H16N2O3 — CID 141083850

IUPAC6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(NCCO)=CC1N
InChIInChI=1S/C9H16N2O3/c1-14-9(13)3-2-7(6-8(9)10)11-4-5-12/h2-3,6,8,11-13H,4-5,10H2,1H3
InChIKeyFSHBGYUQGJVWEX-UHFFFAOYSA-N
MW200.24 g/mol
LogP-1.32
Rot. Bonds4

About 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol

6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol (PubChem CID 141083850) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol
PubChem CID141083850
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol
SMILESCOC1(O)C=CC(NCCO)=CC1N
InChIInChI=1S/C9H16N2O3/c1-14-9(13)3-2-7(6-8(9)10)11-4-5-12/h2-3,6,8,11-13H,4-5,10H2,1H3
InChIKeyFSHBGYUQGJVWEX-UHFFFAOYSA-N
XLogP-1.32
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol (CID 141083850) is 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol is COC1(O)C=CC(NCCO)=CC1N.
What is the InChIKey of 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol?
The InChIKey is FSHBGYUQGJVWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-14-9(13)3-2-7(6-8(9)10)11-4-5-12/h2-3,6,8,11-13H,4-5,10H2,1H3.
What are the key properties of 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol?
6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol has a molecular weight of 200.24 g/mol, XLogP of -1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-hydroxyethylamino)-1-methoxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 141083850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).