8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C15H22N2O2 — CID 69123234

IUPAC8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(N)ccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,3)13-9-17(14(18)19)7-6-10-8-11(16)4-5-12(10)13/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,18,19)
InChIKeyRBIVVGKBPCRFMR-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.93
Rot. Bonds

About 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69123234) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69123234
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CCc2cc(N)ccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,3)13-9-17(14(18)19)7-6-10-8-11(16)4-5-12(10)13/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,18,19)
InChIKeyRBIVVGKBPCRFMR-UHFFFAOYSA-N
XLogP2.93
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69123234) is 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCc2cc(N)ccc21.
What is the InChIKey of 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is RBIVVGKBPCRFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)13-9-17(14(18)19)7-6-10-8-11(16)4-5-12(10)13/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,18,19).
What are the key properties of 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 262.35 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-5-tert-butyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69123234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).