8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C16H22BrNO2 — CID 69339570

IUPAC8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)CC1CN(C(=O)O)CCc2cc(CBr)ccc21
InChIInChI=1S/C16H22BrNO2/c1-11(2)7-14-10-18(16(19)20)6-5-13-8-12(9-17)3-4-15(13)14/h3-4,8,11,14H,5-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDZHWXRPIIDJNRO-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.25
Rot. Bonds3

About 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69339570) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69339570
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)CC1CN(C(=O)O)CCc2cc(CBr)ccc21
InChIInChI=1S/C16H22BrNO2/c1-11(2)7-14-10-18(16(19)20)6-5-13-8-12(9-17)3-4-15(13)14/h3-4,8,11,14H,5-7,9-10H2,1-2H3,(H,19,20)
InChIKeyDZHWXRPIIDJNRO-UHFFFAOYSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69339570) is 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)CC1CN(C(=O)O)CCc2cc(CBr)ccc21.
What is the InChIKey of 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is DZHWXRPIIDJNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)7-14-10-18(16(19)20)6-5-13-8-12(9-17)3-4-15(13)14/h3-4,8,11,14H,5-7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 340.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69339570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).