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

C8H16N2O — CID 70464778

IUPAC1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
SMILESCC(O)NC1=NCCCCC1
InChIInChI=1S/C8H16N2O/c1-7(11)10-8-5-3-2-4-6-9-8/h7,11H,2-6H2,1H3,(H,9,10)
InChIKeyAFDJEIMYMBPZJM-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.89
Rot. Bonds1

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

1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol (PubChem CID 70464778) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol.

Molecular Properties

Compound Name1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
PubChem CID70464778
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol
SMILESCC(O)NC1=NCCCCC1
InChIInChI=1S/C8H16N2O/c1-7(11)10-8-5-3-2-4-6-9-8/h7,11H,2-6H2,1H3,(H,9,10)
InChIKeyAFDJEIMYMBPZJM-UHFFFAOYSA-N
XLogP0.89
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol?
The IUPAC name of 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol (CID 70464778) is 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol.
What is the SMILES notation for 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol?
The canonical SMILES for 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol is CC(O)NC1=NCCCCC1.
What is the InChIKey of 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol?
The InChIKey is AFDJEIMYMBPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(11)10-8-5-3-2-4-6-9-8/h7,11H,2-6H2,1H3,(H,9,10).
What are the key properties of 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol?
1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol has a molecular weight of 156.23 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanol is sourced from PubChem (CID 70464778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).