4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol

C13H26N2O — CID 123656279

IUPAC4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol
SMILESCNCCN1CCC=C(CCC(C)O)CC1
InChIInChI=1S/C13H26N2O/c1-12(16)5-6-13-4-3-9-15(10-7-13)11-8-14-2/h4,12,14,16H,3,5-11H2,1-2H3
InChIKeyBLBRCZQFRCPXKR-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.39
Rot. Bonds6

About 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol

4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol (PubChem CID 123656279) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol.

Molecular Properties

Compound Name4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol
PubChem CID123656279
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol
SMILESCNCCN1CCC=C(CCC(C)O)CC1
InChIInChI=1S/C13H26N2O/c1-12(16)5-6-13-4-3-9-15(10-7-13)11-8-14-2/h4,12,14,16H,3,5-11H2,1-2H3
InChIKeyBLBRCZQFRCPXKR-UHFFFAOYSA-N
XLogP1.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol?
The IUPAC name of 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol (CID 123656279) is 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol.
What is the SMILES notation for 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol?
The canonical SMILES for 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol is CNCCN1CCC=C(CCC(C)O)CC1.
What is the InChIKey of 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol?
The InChIKey is BLBRCZQFRCPXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(16)5-6-13-4-3-9-15(10-7-13)11-8-14-2/h4,12,14,16H,3,5-11H2,1-2H3.
What are the key properties of 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol?
4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol has a molecular weight of 226.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(methylamino)ethyl]-2,3,6,7-tetrahydroazepin-4-yl]butan-2-ol is sourced from PubChem (CID 123656279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).