2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol

C18H27N3O2 — CID 135099559

IUPAC2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol
SMILESCCC(C)Oc1ccccc1CN(CCO)Cc1cncn1C
InChIInChI=1S/C18H27N3O2/c1-4-15(2)23-18-8-6-5-7-16(18)12-21(9-10-22)13-17-11-19-14-20(17)3/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3
InChIKeyNWYWZAYUPJMOGN-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.59
Rot. Bonds9

About 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol

2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol (PubChem CID 135099559) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol
PubChem CID135099559
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol
SMILESCCC(C)Oc1ccccc1CN(CCO)Cc1cncn1C
InChIInChI=1S/C18H27N3O2/c1-4-15(2)23-18-8-6-5-7-16(18)12-21(9-10-22)13-17-11-19-14-20(17)3/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3
InChIKeyNWYWZAYUPJMOGN-UHFFFAOYSA-N
XLogP2.59
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol?
The IUPAC name of 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol (CID 135099559) is 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol is CCC(C)Oc1ccccc1CN(CCO)Cc1cncn1C.
What is the InChIKey of 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol?
The InChIKey is NWYWZAYUPJMOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-15(2)23-18-8-6-5-7-16(18)12-21(9-10-22)13-17-11-19-14-20(17)3/h5-8,11,14-15,22H,4,9-10,12-13H2,1-3H3.
What are the key properties of 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol?
2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol has a molecular weight of 317.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butan-2-yloxyphenyl)methyl-[(3-methylimidazol-4-yl)methyl]amino]ethanol is sourced from PubChem (CID 135099559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).