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

C15H19NO2 — CID 141077666

IUPAC(5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCN1CCC/C(C(=O)O)=C\c2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-9-16-10-5-7-13(15(17)18)11-12-6-3-4-8-14(12)16/h3-4,6,8,11H,2,5,7,9-10H2,1H3,(H,17,18)/b13-11+
InChIKeyOGFUDEYZNMVNBG-ACCUITESSA-N
MW245.32 g/mol
LogP3.16
Rot. Bonds3

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

(5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (PubChem CID 141077666) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.

Molecular Properties

Compound Name(5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
PubChem CID141077666
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCN1CCC/C(C(=O)O)=C\c2ccccc21
InChIInChI=1S/C15H19NO2/c1-2-9-16-10-5-7-13(15(17)18)11-12-6-3-4-8-14(12)16/h3-4,6,8,11H,2,5,7,9-10H2,1H3,(H,17,18)/b13-11+
InChIKeyOGFUDEYZNMVNBG-ACCUITESSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5E)-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 121437417
(5E)-3-[4-(2-butoxyethoxy)phenyl]-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylic acid
CID 87830754
1-(4-ethylpiperazin-1-yl)-2H-quinoline-3-carboxylic acid
CID 70354342
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
1-propyl-3,4-dihydro-2H-1,5-naphthyridine
CID 146506440
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 68944738
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 160922466
1-(2-propoxyethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 106454610
2-chloro-1-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)ethanone
CID 82263545
5-oxo-5-(1-propyl-3,4-dihydro-2H-quinolin-7-yl)pentanoic acid
CID 82263541
methyl (5E)-3-bromo-10-propyl-8,9-dihydro-7H-pyrido[2,3-b]azocine-6-carboxylate
CID 23091726

Frequently Asked Questions

What is the IUPAC name of (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The IUPAC name of (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (CID 141077666) is (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.
What is the SMILES notation for (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The canonical SMILES for (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is CCCN1CCC/C(C(=O)O)=C\c2ccccc21.
What is the InChIKey of (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The InChIKey is OGFUDEYZNMVNBG-ACCUITESSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-9-16-10-5-7-13(15(17)18)11-12-6-3-4-8-14(12)16/h3-4,6,8,11H,2,5,7,9-10H2,1H3,(H,17,18)/b13-11+.
What are the key properties of (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
(5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-propyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is sourced from PubChem (CID 141077666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).