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

C19H21N3O3 — CID 662688

IUPAC2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3/c1-23-15-8-11(9-16(24-2)18(15)25-3)17-12-6-4-5-7-14(12)22-19(21)13(17)10-20/h8-9H,4-7H2,1-3H3,(H2,21,22)
InChIKeyKMAHFEKVZIUJSC-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.11
Rot. Bonds4

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

2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 662688) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID662688
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3/c1-23-15-8-11(9-16(24-2)18(15)25-3)17-12-6-4-5-7-14(12)22-19(21)13(17)10-20/h8-9H,4-7H2,1-3H3,(H2,21,22)
InChIKeyKMAHFEKVZIUJSC-UHFFFAOYSA-N
XLogP3.11
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 662688) is 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC.
What is the InChIKey of 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KMAHFEKVZIUJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-23-15-8-11(9-16(24-2)18(15)25-3)17-12-6-4-5-7-14(12)22-19(21)13(17)10-20/h8-9H,4-7H2,1-3H3,(H2,21,22).
What are the key properties of 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 662688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).