2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol

C11H21NO — CID 149053417

IUPAC2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol
SMILESCC(C)N1CCC=C(CCO)CC1
InChIInChI=1S/C11H21NO/c1-10(2)12-7-3-4-11(5-8-12)6-9-13/h4,10,13H,3,5-9H2,1-2H3
InChIKeyQKGHTUZZKMXHKW-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds3

About 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol

2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol (PubChem CID 149053417) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol.

Molecular Properties

Compound Name2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol
PubChem CID149053417
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol
SMILESCC(C)N1CCC=C(CCO)CC1
InChIInChI=1S/C11H21NO/c1-10(2)12-7-3-4-11(5-8-12)6-9-13/h4,10,13H,3,5-9H2,1-2H3
InChIKeyQKGHTUZZKMXHKW-UHFFFAOYSA-N
XLogP1.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol with MolForge

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Related Compounds

Qblqaaadgcoxdw-uhfffaoysa-
CID 21598216
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 13362457
2-[1-(6-Methylhepta-1,3,4,6-tetraen-3-yl)-2,3,6,7-tetrahydroazepin-4-yl]ethanol
CID 91138051
5-(2,3,6,7-Tetrahydroazepin-1-yl)pentan-1-ol
CID 123963373
3-Methylidene-5-[methyl(propyl)amino]pentan-1-ol
CID 142034363
5-[bis[(2E)-3,7-dimethylocta-2,6-dienyl]amino]pentan-1-ol
CID 145797530
2-amino-2-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 153594324
3-(1-Methyl-2,3,6,7-tetrahydroazepin-4-yl)propan-1-ol
CID 156467843
3-(1-butyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol
CID 85967070
[(2S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidin-2-yl]methanol
CID 101090588
2-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 117205617
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 117205619

Frequently Asked Questions

What is the IUPAC name of 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol?
The IUPAC name of 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol (CID 149053417) is 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol.
What is the SMILES notation for 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol?
The canonical SMILES for 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol is CC(C)N1CCC=C(CCO)CC1.
What is the InChIKey of 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol?
The InChIKey is QKGHTUZZKMXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-10(2)12-7-3-4-11(5-8-12)6-9-13/h4,10,13H,3,5-9H2,1-2H3.
What are the key properties of 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol?
2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol has a molecular weight of 183.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-yl)ethanol is sourced from PubChem (CID 149053417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).