4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid

C16H17N3O2 — CID 63377065

IUPAC4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid
SMILESCC(C)N(CCC#N)c1cc(C(=O)O)nc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-11(2)19(9-5-8-17)15-10-14(16(20)21)18-13-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3,(H,20,21)
InChIKeyUEVBBBBQUPTODN-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds5

About 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid

4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid (PubChem CID 63377065) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid
PubChem CID63377065
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid
SMILESCC(C)N(CCC#N)c1cc(C(=O)O)nc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-11(2)19(9-5-8-17)15-10-14(16(20)21)18-13-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3,(H,20,21)
InChIKeyUEVBBBBQUPTODN-UHFFFAOYSA-N
XLogP3.06
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-cyanopropyl(methyl)amino]quinoline-2-carboxylic acid
CID 63377647
4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid
CID 64622292
3-[cinnolin-4-yl(propan-2-yl)amino]propanenitrile
CID 55212208
4-(dipropylamino)quinoline-2-carboxylic acid
CID 63528337
4-[1-hydroxypropan-2-yl(methyl)amino]quinoline-2-carboxylic acid
CID 113426065
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
4-amino-N-(2-cyanoethyl)-N-methylquinoline-2-carboxamide
CID 63377285
4-[cyclopropyl(2-methylpropyl)amino]quinoline-2-carboxylic acid
CID 63537181
[4-[propan-2-yl(propyl)amino]quinolin-2-yl]methanol
CID 63376398
4-[methyl-[3-(methylamino)-3-oxopropyl]amino]quinoline-2-carboxylic acid
CID 106916046
[4-[pentyl(propan-2-yl)amino]quinolin-2-yl]methanol
CID 63445535
3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
CID 107081859

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid?
The IUPAC name of 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid (CID 63377065) is 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid?
The canonical SMILES for 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid is CC(C)N(CCC#N)c1cc(C(=O)O)nc2ccccc12.
What is the InChIKey of 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid?
The InChIKey is UEVBBBBQUPTODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(2)19(9-5-8-17)15-10-14(16(20)21)18-13-7-4-3-6-12(13)15/h3-4,6-7,10-11H,5,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid?
4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(propan-2-yl)amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 63377065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).