3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol

C11H22N2O — CID 67951252

IUPAC3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol
SMILESNCCN1CCC=C(CCCO)CC1
InChIInChI=1S/C11H22N2O/c12-6-9-13-7-1-3-11(5-8-13)4-2-10-14/h3,14H,1-2,4-10,12H2
InChIKeyRXBZZDPUOKJVLS-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.74
Rot. Bonds5

About 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol

3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol (PubChem CID 67951252) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol
PubChem CID67951252
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol
SMILESNCCN1CCC=C(CCCO)CC1
InChIInChI=1S/C11H22N2O/c12-6-9-13-7-1-3-11(5-8-13)4-2-10-14/h3,14H,1-2,4-10,12H2
InChIKeyRXBZZDPUOKJVLS-UHFFFAOYSA-N
XLogP0.74
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.74
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 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol?
The IUPAC name of 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol (CID 67951252) is 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol?
The canonical SMILES for 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol is NCCN1CCC=C(CCCO)CC1.
What is the InChIKey of 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol?
The InChIKey is RXBZZDPUOKJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c12-6-9-13-7-1-3-11(5-8-13)4-2-10-14/h3,14H,1-2,4-10,12H2.
What are the key properties of 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol?
3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminoethyl)-2,3,6,7-tetrahydroazepin-4-yl]propan-1-ol is sourced from PubChem (CID 67951252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).