(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol

C13H17N3O — CID 143246313

IUPAC(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol
SMILESCc1cn(Cc2cccc(N[C@@H](C)O)c2)cn1
InChIInChI=1S/C13H17N3O/c1-10-7-16(9-14-10)8-12-4-3-5-13(6-12)15-11(2)17/h3-7,9,11,15,17H,8H2,1-2H3/t11-/m1/s1
InChIKeyVGBFJEVEHLPJIY-LLVKDONJSA-N
MW231.30 g/mol
LogP1.99
Rot. Bonds4

About (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol

(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol (PubChem CID 143246313) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol
PubChem CID143246313
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol
SMILESCc1cn(Cc2cccc(N[C@@H](C)O)c2)cn1
InChIInChI=1S/C13H17N3O/c1-10-7-16(9-14-10)8-12-4-3-5-13(6-12)15-11(2)17/h3-7,9,11,15,17H,8H2,1-2H3/t11-/m1/s1
InChIKeyVGBFJEVEHLPJIY-LLVKDONJSA-N
XLogP1.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol?
The IUPAC name of (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol (CID 143246313) is (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol.
What is the SMILES notation for (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol?
The canonical SMILES for (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol is Cc1cn(Cc2cccc(N[C@@H](C)O)c2)cn1.
What is the InChIKey of (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol?
The InChIKey is VGBFJEVEHLPJIY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-7-16(9-14-10)8-12-4-3-5-13(6-12)15-11(2)17/h3-7,9,11,15,17H,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol?
(1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol has a molecular weight of 231.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4-methylimidazol-1-yl)methyl]anilino]ethanol is sourced from PubChem (CID 143246313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).