(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

C16H21NO2 — CID 121437417

IUPAC(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCN1CCC/C(C(=O)O)=C\c2ccccc21
InChIInChI=1S/C16H21NO2/c1-2-3-10-17-11-6-8-14(16(18)19)12-13-7-4-5-9-15(13)17/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,18,19)/b14-12+
InChIKeyIQUDEIRSZZNOMS-WYMLVPIESA-N
MW259.35 g/mol
LogP3.55
Rot. Bonds4

About (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (PubChem CID 121437417) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.

Molecular Properties

Compound Name(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
PubChem CID121437417
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCN1CCC/C(C(=O)O)=C\c2ccccc21
InChIInChI=1S/C16H21NO2/c1-2-3-10-17-11-6-8-14(16(18)19)12-13-7-4-5-9-15(13)17/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,18,19)/b14-12+
InChIKeyIQUDEIRSZZNOMS-WYMLVPIESA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The IUPAC name of (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (CID 121437417) is (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.
What is the SMILES notation for (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The canonical SMILES for (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is CCCCN1CCC/C(C(=O)O)=C\c2ccccc21.
What is the InChIKey of (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The InChIKey is IQUDEIRSZZNOMS-WYMLVPIESA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-3-10-17-11-6-8-14(16(18)19)12-13-7-4-5-9-15(13)17/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H,18,19)/b14-12+.
What are the key properties of (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is sourced from PubChem (CID 121437417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).