butyl 2H-quinoline-1-carboxylate

C14H17NO2 — CID 68759380

IUPACbutyl 2H-quinoline-1-carboxylate
SMILESCCCCOC(=O)N1CC=Cc2ccccc21
InChIInChI=1S/C14H17NO2/c1-2-3-11-17-14(16)15-10-6-8-12-7-4-5-9-13(12)15/h4-9H,2-3,10-11H2,1H3
InChIKeyPWVNTSSNLMGKRT-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.46
Rot. Bonds3

About butyl 2H-quinoline-1-carboxylate

butyl 2H-quinoline-1-carboxylate (PubChem CID 68759380) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is butyl 2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebutyl 2H-quinoline-1-carboxylate
PubChem CID68759380
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namebutyl 2H-quinoline-1-carboxylate
SMILESCCCCOC(=O)N1CC=Cc2ccccc21
InChIInChI=1S/C14H17NO2/c1-2-3-11-17-14(16)15-10-6-8-12-7-4-5-9-13(12)15/h4-9H,2-3,10-11H2,1H3
InChIKeyPWVNTSSNLMGKRT-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl 2H-quinoline-1-carboxylate
CID 18677055
2-hydroxyethyl 2H-quinoline-1-carboxylate
CID 139922585
1-(4-octadecoxyphenyl)-2H-quinoline
CID 141383643
methyl (2S)-2-butyl-2H-quinoline-1-carboxylate
CID 102208485
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153154771
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
butyl aziridine-1-carboxylate
CID 12641
1H-indole;2H-quinoline-1-carboxylic acid
CID 174897265
(111C)butyl benzoate
CID 11994383
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2H-quinoline-1-carboxylate?
The IUPAC name of butyl 2H-quinoline-1-carboxylate (CID 68759380) is butyl 2H-quinoline-1-carboxylate.
What is the SMILES notation for butyl 2H-quinoline-1-carboxylate?
The canonical SMILES for butyl 2H-quinoline-1-carboxylate is CCCCOC(=O)N1CC=Cc2ccccc21.
What is the InChIKey of butyl 2H-quinoline-1-carboxylate?
The InChIKey is PWVNTSSNLMGKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-11-17-14(16)15-10-6-8-12-7-4-5-9-13(12)15/h4-9H,2-3,10-11H2,1H3.
What are the key properties of butyl 2H-quinoline-1-carboxylate?
butyl 2H-quinoline-1-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2H-quinoline-1-carboxylate is sourced from PubChem (CID 68759380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).