ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate

C14H19NO2 — CID 10376695

IUPACethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
SMILESCCOC(=O)N1CCCCCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)15-11-7-3-4-8-12-9-5-6-10-13(12)15/h5-6,9-10H,2-4,7-8,11H2,1H3
InChIKeyQOJIWQDGYYXQJW-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.38
Rot. Bonds1

About ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate

ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate (PubChem CID 10376695) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
PubChem CID10376695
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate
SMILESCCOC(=O)N1CCCCCc2ccccc21
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)15-11-7-3-4-8-12-9-5-6-10-13(12)15/h5-6,9-10H,2-4,7-8,11H2,1H3
InChIKeyQOJIWQDGYYXQJW-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dimethylamino)ethyl 3,4-dihydro-2H-quinoline-1-carboxylate
CID 165352292
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
ethyl 7-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 62265682
ethyl 2-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)phenoxy]acetate
CID 69222609
(2S)-2-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-1-one;hydrochloride
CID 119294288
2-[(2-methylpropan-2-yl)oxy]-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 112605474
ethyl 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 35531501
ethyl 4-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 103484512
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-(3,4-dihydro-2H-quinolin-1-yl)acetate
CID 6506652
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
4-amino-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)butan-1-one;hydrochloride
CID 119294298

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate?
The IUPAC name of ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate (CID 10376695) is ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate.
What is the SMILES notation for ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate?
The canonical SMILES for ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate is CCOC(=O)N1CCCCCc2ccccc21.
What is the InChIKey of ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate?
The InChIKey is QOJIWQDGYYXQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)15-11-7-3-4-8-12-9-5-6-10-13(12)15/h5-6,9-10H,2-4,7-8,11H2,1H3.
What are the key properties of ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate?
ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5,6-tetrahydro-2H-1-benzazocine-1-carboxylate is sourced from PubChem (CID 10376695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).