4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

C13H17ClN2O2 — CID 82625377

IUPAC4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1c(Cl)ccc2c1N(C)CCC(N)(C(=O)O)C2
InChIInChI=1S/C13H17ClN2O2/c1-8-10(14)4-3-9-7-13(15,12(17)18)5-6-16(2)11(8)9/h3-4H,5-7,15H2,1-2H3,(H,17,18)
InChIKeyXNPYWQSFDQCJPT-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.81
Rot. Bonds1

About 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid

4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (PubChem CID 82625377) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
PubChem CID82625377
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
SMILESCc1c(Cl)ccc2c1N(C)CCC(N)(C(=O)O)C2
InChIInChI=1S/C13H17ClN2O2/c1-8-10(14)4-3-9-7-13(15,12(17)18)5-6-16(2)11(8)9/h3-4H,5-7,15H2,1-2H3,(H,17,18)
InChIKeyXNPYWQSFDQCJPT-UHFFFAOYSA-N
XLogP1.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid (CID 82625377) is 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is Cc1c(Cl)ccc2c1N(C)CCC(N)(C(=O)O)C2.
What is the InChIKey of 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
The InChIKey is XNPYWQSFDQCJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-10(14)4-3-9-7-13(15,12(17)18)5-6-16(2)11(8)9/h3-4H,5-7,15H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid?
4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-chloro-1,9-dimethyl-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 82625377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).