3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol

C10H18N2O — CID 79504097

IUPAC3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol
SMILESOC1CC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O/c13-9-6-8(7-9)12-10-4-2-1-3-5-11-10/h8-9,13H,1-7H2,(H,11,12)
InChIKeySGVJWUYHAQJMMM-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.07
Rot. Bonds1

About 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol

3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol (PubChem CID 79504097) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol.

Molecular Properties

Compound Name3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol
PubChem CID79504097
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol
SMILESOC1CC(NC2=NCCCCC2)C1
InChIInChI=1S/C10H18N2O/c13-9-6-8(7-9)12-10-4-2-1-3-5-11-10/h8-9,13H,1-7H2,(H,11,12)
InChIKeySGVJWUYHAQJMMM-UHFFFAOYSA-N
XLogP1.07
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol?
The IUPAC name of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol (CID 79504097) is 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol.
What is the SMILES notation for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol?
The canonical SMILES for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol is OC1CC(NC2=NCCCCC2)C1.
What is the InChIKey of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol?
The InChIKey is SGVJWUYHAQJMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c13-9-6-8(7-9)12-10-4-2-1-3-5-11-10/h8-9,13H,1-7H2,(H,11,12).
What are the key properties of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol?
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol has a molecular weight of 182.27 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)cyclobutan-1-ol is sourced from PubChem (CID 79504097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).