2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C15H22N2O3 — CID 62710159

IUPAC2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOCCCCNc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C15H22N2O3/c1-20-9-5-4-8-16-14-12(15(18)19)10-11-6-2-3-7-13(11)17-14/h10H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMXDGMRNNWMANBS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.50
Rot. Bonds7

About 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 62710159) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID62710159
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCOCCCCNc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C15H22N2O3/c1-20-9-5-4-8-16-14-12(15(18)19)10-11-6-2-3-7-13(11)17-14/h10H,2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyMXDGMRNNWMANBS-UHFFFAOYSA-N
XLogP2.50
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 62710159) is 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is COCCCCNc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is MXDGMRNNWMANBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-20-9-5-4-8-16-14-12(15(18)19)10-11-6-2-3-7-13(11)17-14/h10H,2-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 62710159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).