7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol

C13H25NO — CID 67951253

IUPAC7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol
SMILESOCCCCCCCC1=CCCNCC1
InChIInChI=1S/C13H25NO/c15-12-5-3-1-2-4-7-13-8-6-10-14-11-9-13/h8,14-15H,1-7,9-12H2
InChIKeyYIGXBIGZCKCIDT-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.63
Rot. Bonds7

About 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol

7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol (PubChem CID 67951253) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol.

Molecular Properties

Compound Name7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol
PubChem CID67951253
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol
SMILESOCCCCCCCC1=CCCNCC1
InChIInChI=1S/C13H25NO/c15-12-5-3-1-2-4-7-13-8-6-10-14-11-9-13/h8,14-15H,1-7,9-12H2
InChIKeyYIGXBIGZCKCIDT-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol?
The IUPAC name of 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol (CID 67951253) is 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol.
What is the SMILES notation for 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol?
The canonical SMILES for 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol is OCCCCCCCC1=CCCNCC1.
What is the InChIKey of 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol?
The InChIKey is YIGXBIGZCKCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c15-12-5-3-1-2-4-7-13-8-6-10-14-11-9-13/h8,14-15H,1-7,9-12H2.
What are the key properties of 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol?
7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)heptan-1-ol is sourced from PubChem (CID 67951253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).