2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H15N3O2 — CID 679358

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCC2
InChIInChI=1S/C17H15N3O2/c18-8-12-16(10-5-6-14-15(7-10)22-9-21-14)11-3-1-2-4-13(11)20-17(12)19/h5-7H,1-4,9H2,(H2,19,20)
InChIKeyXLHNDQCQIVHZLN-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.81
Rot. Bonds1

About 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 679358) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID679358
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCC2
InChIInChI=1S/C17H15N3O2/c18-8-12-16(10-5-6-14-15(7-10)22-9-21-14)11-3-1-2-4-13(11)20-17(12)19/h5-7H,1-4,9H2,(H2,19,20)
InChIKeyXLHNDQCQIVHZLN-UHFFFAOYSA-N
XLogP2.81
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 679358) is 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCO3)CCCC2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XLHNDQCQIVHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c18-8-12-16(10-5-6-14-15(7-10)22-9-21-14)11-3-1-2-4-13(11)20-17(12)19/h5-7H,1-4,9H2,(H2,19,20).
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 293.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 679358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).