2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride

C10H20ClN — CID 71757871

IUPAC2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride
SMILESC1CCC2CCCCC2NC1.Cl
InChIInChI=1S/C10H19N.ClH/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h9-11H,1-8H2;1H
InChIKeyKWFSMFSMJZYZDS-UHFFFAOYSA-N
MW189.73 g/mol
LogP2.74
Rot. Bonds

About 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride

2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride (PubChem CID 71757871) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride.

Molecular Properties

Compound Name2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride
PubChem CID71757871
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride
SMILESC1CCC2CCCCC2NC1.Cl
InChIInChI=1S/C10H19N.ClH/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h9-11H,1-8H2;1H
InChIKeyKWFSMFSMJZYZDS-UHFFFAOYSA-N
XLogP2.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride?
The IUPAC name of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride (CID 71757871) is 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride.
What is the SMILES notation for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride?
The canonical SMILES for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride is C1CCC2CCCCC2NC1.Cl.
What is the InChIKey of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride?
The InChIKey is KWFSMFSMJZYZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.ClH/c1-2-7-10-9(5-1)6-3-4-8-11-10;/h9-11H,1-8H2;1H.
What are the key properties of 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride?
2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride has a molecular weight of 189.73 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,5a,6,7,8,9,9a-decahydro-1H-benzo[b]azepine;hydrochloride is sourced from PubChem (CID 71757871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).