2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

C22H19N3O2 — CID 1132555

IUPAC2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O
InChIInChI=1S/C22H19N3O2/c1-2-27-19-11-14(8-10-18(19)26)20-16-9-7-13-5-3-4-6-15(13)21(16)25-22(24)17(20)12-23/h3-6,8,10-11,26H,2,7,9H2,1H3,(H2,24,25)
InChIKeySHFWXLJFNDXSPU-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.07
Rot. Bonds3

About 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (PubChem CID 1132555) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
PubChem CID1132555
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
SMILESCCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O
InChIInChI=1S/C22H19N3O2/c1-2-27-19-11-14(8-10-18(19)26)20-16-9-7-13-5-3-4-6-15(13)21(16)25-22(24)17(20)12-23/h3-6,8,10-11,26H,2,7,9H2,1H3,(H2,24,25)
InChIKeySHFWXLJFNDXSPU-UHFFFAOYSA-N
XLogP4.07
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile (CID 1132555) is 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is CCOc1cc(-c2c(C#N)c(N)nc3c2CCc2ccccc2-3)ccc1O.
What is the InChIKey of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
The InChIKey is SHFWXLJFNDXSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-2-27-19-11-14(8-10-18(19)26)20-16-9-7-13-5-3-4-6-15(13)21(16)25-22(24)17(20)12-23/h3-6,8,10-11,26H,2,7,9H2,1H3,(H2,24,25).
What are the key properties of 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile?
2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile has a molecular weight of 357.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-ethoxy-4-hydroxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 1132555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).