methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate

C17H22N2O2 — CID 110432495

IUPACmethyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
SMILESCCCCNc1c(CC(=O)OC)c(C)nc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-4-5-10-18-17-13-8-6-7-9-15(13)19-12(2)14(17)11-16(20)21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyCOKTVKFKPPIJHV-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.47
Rot. Bonds6

About methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate

methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate (PubChem CID 110432495) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
PubChem CID110432495
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate
SMILESCCCCNc1c(CC(=O)OC)c(C)nc2ccccc12
InChIInChI=1S/C17H22N2O2/c1-4-5-10-18-17-13-8-6-7-9-15(13)19-12(2)14(17)11-16(20)21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyCOKTVKFKPPIJHV-UHFFFAOYSA-N
XLogP3.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(diethylamino)ethylamino]-2-methylquinolin-3-yl]acetate
CID 110432531
methyl 2-[4-(4-methoxyanilino)-2-methylquinolin-3-yl]acetate
CID 110435325
methyl 2-[2-methyl-4-(1-phenylethylamino)quinolin-3-yl]acetate
CID 110432509
methyl 2-[4-(2,6-difluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435345
2-[4-(2-hydroxyethylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432578
methyl 2-[2-methyl-4-[(1-phenylcyclopropyl)amino]quinolin-3-yl]acetate
CID 110433162
methyl 2-[2-methyl-4-[(4-methylpiperazin-1-yl)amino]quinolin-3-yl]acetate
CID 110435937
methyl 2-[4-(3-chloroanilino)-2-methylquinolin-3-yl]acetate
CID 110435321
methyl 2-[4-(3-fluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435333
methyl 2-(2-methyl-4-pyrrolidin-1-ylquinolin-3-yl)acetate
CID 110433990
methyl 2-[4-methyl-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 97033673
methyl 2-[6-fluoro-2-methyl-4-(2-methylpropylamino)quinolin-3-yl]acetate
CID 110432664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate (CID 110432495) is methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate is CCCCNc1c(CC(=O)OC)c(C)nc2ccccc12.
What is the InChIKey of methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate?
The InChIKey is COKTVKFKPPIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-4-5-10-18-17-13-8-6-7-9-15(13)19-12(2)14(17)11-16(20)21-3/h6-9H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate?
methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate has a molecular weight of 286.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylamino)-2-methylquinolin-3-yl]acetate is sourced from PubChem (CID 110432495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).