2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H17N3O — CID 4635461

IUPAC2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1
InChIInChI=1S/C17H17N3O/c1-21-12-6-4-5-11(9-12)16-13-7-2-3-8-15(13)20-17(19)14(16)10-18/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20)
InChIKeyKQSSUEMOQCYHLU-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.09
Rot. Bonds2

About 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4635461) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4635461
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1
InChIInChI=1S/C17H17N3O/c1-21-12-6-4-5-11(9-12)16-13-7-2-3-8-15(13)20-17(19)14(16)10-18/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20)
InChIKeyKQSSUEMOQCYHLU-UHFFFAOYSA-N
XLogP3.09
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4635461) is 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KQSSUEMOQCYHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-21-12-6-4-5-11(9-12)16-13-7-2-3-8-15(13)20-17(19)14(16)10-18/h4-6,9H,2-3,7-8H2,1H3,(H2,19,20).
What are the key properties of 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4635461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).