2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol

C17H23N3O — CID 166306760

IUPAC2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol
SMILESOCCc1ccccc1NCc1cnc2n1CCCCC2
InChIInChI=1S/C17H23N3O/c21-11-9-14-6-3-4-7-16(14)18-12-15-13-19-17-8-2-1-5-10-20(15)17/h3-4,6-7,13,18,21H,1-2,5,8-12H2
InChIKeyMLDMYDGYISYJJZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol

2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol (PubChem CID 166306760) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol.

Molecular Properties

Compound Name2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol
PubChem CID166306760
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol
SMILESOCCc1ccccc1NCc1cnc2n1CCCCC2
InChIInChI=1S/C17H23N3O/c21-11-9-14-6-3-4-7-16(14)18-12-15-13-19-17-8-2-1-5-10-20(15)17/h3-4,6-7,13,18,21H,1-2,5,8-12H2
InChIKeyMLDMYDGYISYJJZ-UHFFFAOYSA-N
XLogP2.76
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol?
The IUPAC name of 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol (CID 166306760) is 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol.
What is the SMILES notation for 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol?
The canonical SMILES for 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol is OCCc1ccccc1NCc1cnc2n1CCCCC2.
What is the InChIKey of 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol?
The InChIKey is MLDMYDGYISYJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c21-11-9-14-6-3-4-7-16(14)18-12-15-13-19-17-8-2-1-5-10-20(15)17/h3-4,6-7,13,18,21H,1-2,5,8-12H2.
What are the key properties of 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol?
2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol has a molecular weight of 285.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-ylmethylamino)phenyl]ethanol is sourced from PubChem (CID 166306760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).