3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride

C13H20ClN — CID 6603677

IUPAC3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride
SMILESCC1CC(C)(C)NCc2ccccc21.Cl
InChIInChI=1S/C13H19N.ClH/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11;/h4-7,10,14H,8-9H2,1-3H3;1H
InChIKeyNRGQDARZRLZWPI-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.48
Rot. Bonds

About 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride

3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride (PubChem CID 6603677) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride.

Molecular Properties

Compound Name3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride
PubChem CID6603677
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride
SMILESCC1CC(C)(C)NCc2ccccc21.Cl
InChIInChI=1S/C13H19N.ClH/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11;/h4-7,10,14H,8-9H2,1-3H3;1H
InChIKeyNRGQDARZRLZWPI-UHFFFAOYSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride?
The IUPAC name of 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride (CID 6603677) is 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride.
What is the SMILES notation for 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride?
The canonical SMILES for 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride is CC1CC(C)(C)NCc2ccccc21.Cl.
What is the InChIKey of 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride?
The InChIKey is NRGQDARZRLZWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.ClH/c1-10-8-13(2,3)14-9-11-6-4-5-7-12(10)11;/h4-7,10,14H,8-9H2,1-3H3;1H.
What are the key properties of 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride?
3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride has a molecular weight of 225.76 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,2,4,5-tetrahydro-2-benzazepine;hydrochloride is sourced from PubChem (CID 6603677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).