1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride

C14H21ClN- — CID 53313999

IUPAC1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride
SMILESCC1CC(C)(C)NC(C)c2ccccc21.[Cl-]
InChIInChI=1S/C14H21N.ClH/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13;/h5-8,10-11,15H,9H2,1-4H3;1H/p-1
InChIKeyKLKPPQSXIYLOCM-UHFFFAOYSA-M
MW238.78 g/mol
LogP0.63
Rot. Bonds

About 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride

1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride (PubChem CID 53313999) has the molecular formula C14H21ClN- and a molecular weight of 238.78 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride
PubChem CID53313999
Molecular FormulaC14H21ClN-
Molecular Weight238.78 g/mol
Exact Mass238.14
IUPAC Name1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride
SMILESCC1CC(C)(C)NC(C)c2ccccc21.[Cl-]
InChIInChI=1S/C14H21N.ClH/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13;/h5-8,10-11,15H,9H2,1-4H3;1H/p-1
InChIKeyKLKPPQSXIYLOCM-UHFFFAOYSA-M
XLogP0.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride?
The IUPAC name of 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride (CID 53313999) is 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride.
What is the SMILES notation for 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride?
The canonical SMILES for 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride is CC1CC(C)(C)NC(C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride?
The InChIKey is KLKPPQSXIYLOCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N.ClH/c1-10-9-14(3,4)15-11(2)13-8-6-5-7-12(10)13;/h5-8,10-11,15H,9H2,1-4H3;1H/p-1.
What are the key properties of 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride?
1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride has a molecular weight of 238.78 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-1,2,4,5-tetrahydro-2-benzazepine chloride is sourced from PubChem (CID 53313999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).