2-(heptan-2-ylamino)quinoline-4-carboxylic acid

C17H22N2O2 — CID 63539339

IUPAC2-(heptan-2-ylamino)quinoline-4-carboxylic acid
SMILESCCCCCC(C)Nc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H22N2O2/c1-3-4-5-8-12(2)18-16-11-14(17(20)21)13-9-6-7-10-15(13)19-16/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVITNWRYLPZEKRK-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.31
Rot. Bonds7

About 2-(heptan-2-ylamino)quinoline-4-carboxylic acid

2-(heptan-2-ylamino)quinoline-4-carboxylic acid (PubChem CID 63539339) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(heptan-2-ylamino)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(heptan-2-ylamino)quinoline-4-carboxylic acid
PubChem CID63539339
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(heptan-2-ylamino)quinoline-4-carboxylic acid
SMILESCCCCCC(C)Nc1cc(C(=O)O)c2ccccc2n1
InChIInChI=1S/C17H22N2O2/c1-3-4-5-8-12(2)18-16-11-14(17(20)21)13-9-6-7-10-15(13)19-16/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVITNWRYLPZEKRK-UHFFFAOYSA-N
XLogP4.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(propan-2-ylamino)quinoline-4-carboxylic acid
CID 43154773
2-(3,3-dimethylbutan-2-ylamino)quinoline-4-carboxylic acid
CID 104828568
2-(hexan-2-ylamino)quinoline-4-carbonitrile
CID 63886594
2-(ethylamino)-N-pentan-2-ylquinoline-4-carboxamide
CID 62185765
2-[(4-carbamoylquinolin-2-yl)amino]pentanoic acid
CID 63886576
2-N-methyl-4-N-octan-2-ylquinazoline-2,4-diamine
CID 80782825
2-(heptan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876213
ethyl 2-[(4-methylquinolin-2-yl)amino]propanoate
CID 102436665
2-(4-ethylanilino)quinoline-4-carboxylic acid
CID 4166547
N-heptan-2-ylquinazolin-4-amine
CID 54950682
2-(but-2-ynylamino)quinoline-4-carboxylic acid
CID 113464681
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878

Frequently Asked Questions

What is the IUPAC name of 2-(heptan-2-ylamino)quinoline-4-carboxylic acid?
The IUPAC name of 2-(heptan-2-ylamino)quinoline-4-carboxylic acid (CID 63539339) is 2-(heptan-2-ylamino)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(heptan-2-ylamino)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(heptan-2-ylamino)quinoline-4-carboxylic acid is CCCCCC(C)Nc1cc(C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-(heptan-2-ylamino)quinoline-4-carboxylic acid?
The InChIKey is VITNWRYLPZEKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-5-8-12(2)18-16-11-14(17(20)21)13-9-6-7-10-15(13)19-16/h6-7,9-12H,3-5,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(heptan-2-ylamino)quinoline-4-carboxylic acid?
2-(heptan-2-ylamino)quinoline-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptan-2-ylamino)quinoline-4-carboxylic acid is sourced from PubChem (CID 63539339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).