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

C15H21NO3 — CID 67285104

IUPAC8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)CC1CN(C(=O)O)CCc2cc(O)ccc21
InChIInChI=1S/C15H21NO3/c1-10(2)7-12-9-16(15(18)19)6-5-11-8-13(17)3-4-14(11)12/h3-4,8,10,12,17H,5-7,9H2,1-2H3,(H,18,19)
InChIKeyIKZHDBAWZDKTIV-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.06
Rot. Bonds2

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

8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67285104) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID67285104
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCC(C)CC1CN(C(=O)O)CCc2cc(O)ccc21
InChIInChI=1S/C15H21NO3/c1-10(2)7-12-9-16(15(18)19)6-5-11-8-13(17)3-4-14(11)12/h3-4,8,10,12,17H,5-7,9H2,1-2H3,(H,18,19)
InChIKeyIKZHDBAWZDKTIV-UHFFFAOYSA-N
XLogP3.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67285104) is 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)CC1CN(C(=O)O)CCc2cc(O)ccc21.
What is the InChIKey of 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is IKZHDBAWZDKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(2)7-12-9-16(15(18)19)6-5-11-8-13(17)3-4-14(11)12/h3-4,8,10,12,17H,5-7,9H2,1-2H3,(H,18,19).
What are the key properties of 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-(2-methylpropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67285104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).