1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol

C10H17ClN2O2 — CID 67208908

IUPAC1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(C(C)O)C1(Cl)C=CC=CC1N
InChIInChI=1S/C10H17ClN2O2/c1-7(14)13(8(2)15)10(11)6-4-3-5-9(10)12/h3-9,14-15H,12H2,1-2H3
InChIKeyLIOOAHUTKKURBF-UHFFFAOYSA-N
MW232.71 g/mol
LogP0.35
Rot. Bonds3

About 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol

1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol (PubChem CID 67208908) has the molecular formula C10H17ClN2O2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol
PubChem CID67208908
Molecular FormulaC10H17ClN2O2
Molecular Weight232.71 g/mol
Exact Mass232.10
IUPAC Name1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(C(C)O)C1(Cl)C=CC=CC1N
InChIInChI=1S/C10H17ClN2O2/c1-7(14)13(8(2)15)10(11)6-4-3-5-9(10)12/h3-9,14-15H,12H2,1-2H3
InChIKeyLIOOAHUTKKURBF-UHFFFAOYSA-N
XLogP0.35
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol?
The IUPAC name of 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol (CID 67208908) is 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol?
The canonical SMILES for 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol is CC(O)N(C(C)O)C1(Cl)C=CC=CC1N.
What is the InChIKey of 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol?
The InChIKey is LIOOAHUTKKURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2/c1-7(14)13(8(2)15)10(11)6-4-3-5-9(10)12/h3-9,14-15H,12H2,1-2H3.
What are the key properties of 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol?
1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol has a molecular weight of 232.71 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-1-chlorocyclohexa-2,4-dien-1-yl)-(1-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 67208908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).