4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile

C20H21N3O — CID 18367056

IUPAC4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile
SMILESCC1CCN(C(=O)CCc2ccc(C#N)cc2)c2ccc(N)cc21
InChIInChI=1S/C20H21N3O/c1-14-10-11-23(19-8-7-17(22)12-18(14)19)20(24)9-6-15-2-4-16(13-21)5-3-15/h2-5,7-8,12,14H,6,9-11,22H2,1H3
InChIKeyOSFZZYGHNFUBSZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.61
Rot. Bonds3

About 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile

4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile (PubChem CID 18367056) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile
PubChem CID18367056
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile
SMILESCC1CCN(C(=O)CCc2ccc(C#N)cc2)c2ccc(N)cc21
InChIInChI=1S/C20H21N3O/c1-14-10-11-23(19-8-7-17(22)12-18(14)19)20(24)9-6-15-2-4-16(13-21)5-3-15/h2-5,7-8,12,14H,6,9-11,22H2,1H3
InChIKeyOSFZZYGHNFUBSZ-UHFFFAOYSA-N
XLogP3.61
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile (CID 18367056) is 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile is CC1CCN(C(=O)CCc2ccc(C#N)cc2)c2ccc(N)cc21.
What is the InChIKey of 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile?
The InChIKey is OSFZZYGHNFUBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-10-11-23(19-8-7-17(22)12-18(14)19)20(24)9-6-15-2-4-16(13-21)5-3-15/h2-5,7-8,12,14H,6,9-11,22H2,1H3.
What are the key properties of 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile?
4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-amino-4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 18367056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).