ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate

C14H16Cl2N2O2 — CID 142109547

IUPACethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate
SMILESCCOC(=O)C1CCc2c(ccc(Cl)c2Cl)/N=C(/N)C1
InChIInChI=1S/C14H16Cl2N2O2/c1-2-20-14(19)8-3-4-9-11(18-12(17)7-8)6-5-10(15)13(9)16/h5-6,8H,2-4,7H2,1H3,(H2,17,18)
InChIKeyOPLYLFMQPUIBRE-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.50
Rot. Bonds2

About ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate

ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate (PubChem CID 142109547) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate
PubChem CID142109547
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Nameethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate
SMILESCCOC(=O)C1CCc2c(ccc(Cl)c2Cl)/N=C(/N)C1
InChIInChI=1S/C14H16Cl2N2O2/c1-2-20-14(19)8-3-4-9-11(18-12(17)7-8)6-5-10(15)13(9)16/h5-6,8H,2-4,7H2,1H3,(H2,17,18)
InChIKeyOPLYLFMQPUIBRE-UHFFFAOYSA-N
XLogP3.50
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 58488977
CID 58488977
CID 58488978
CID 58488978
CID 123268045
CID 123268045
CID 143682129
CID 143682129
CID 123268046
CID 123268046
CID 131280800
CID 131280800
CID 161275111
CID 161275111
CID 171010875
CID 171010875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate?
The IUPAC name of ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate (CID 142109547) is ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate?
The canonical SMILES for ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate is CCOC(=O)C1CCc2c(ccc(Cl)c2Cl)/N=C(/N)C1.
What is the InChIKey of ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate?
The InChIKey is OPLYLFMQPUIBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-2-20-14(19)8-3-4-9-11(18-12(17)7-8)6-5-10(15)13(9)16/h5-6,8H,2-4,7H2,1H3,(H2,17,18).
What are the key properties of ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate?
ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate has a molecular weight of 315.20 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate is sourced from PubChem (CID 142109547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).