methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate

C16H19ClN2O2 — CID 115960570

IUPACmethyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H19ClN2O2/c1-3-8-18-14(10-15(20)21-2)12-6-7-13(17)11-5-4-9-19-16(11)12/h4-7,9,14,18H,3,8,10H2,1-2H3
InChIKeyYJCMOHXFZNVIQD-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.49
Rot. Bonds6

About methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate

methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate (PubChem CID 115960570) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate
PubChem CID115960570
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OC)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C16H19ClN2O2/c1-3-8-18-14(10-15(20)21-2)12-6-7-13(17)11-5-4-9-19-16(11)12/h4-7,9,14,18H,3,8,10H2,1-2H3
InChIKeyYJCMOHXFZNVIQD-UHFFFAOYSA-N
XLogP3.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 113355755
methyl (3R)-3-amino-3-(5-chloroquinolin-8-yl)propanoate
CID 103940787
3-(5-bromoquinolin-8-yl)-3-(propylamino)propanamide
CID 115960567
1-(5-chloroquinolin-8-yl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 112617875
1-(5-chloroquinolin-8-yl)-N-ethylethane-1,2-diamine
CID 112617871
2-(5-chloroquinolin-8-yl)-2-(2-methoxyethylamino)acetamide
CID 115959599
methyl 2-(5-chloroquinolin-8-yl)-2-(prop-2-enylamino)acetate
CID 115959645
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
methyl 3-(5-chloroquinolin-8-yl)-3-hydroxy-2-methylpropanoate
CID 112618441
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
ethyl 4-(5-chloroquinolin-8-yl)-4-hydroxybutanoate
CID 115960222
methyl 3-(2,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235593

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate?
The IUPAC name of methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate (CID 115960570) is methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate.
What is the SMILES notation for methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate?
The canonical SMILES for methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate is CCCNC(CC(=O)OC)c1ccc(Cl)c2cccnc12.
What is the InChIKey of methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate?
The InChIKey is YJCMOHXFZNVIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-8-18-14(10-15(20)21-2)12-6-7-13(17)11-5-4-9-19-16(11)12/h4-7,9,14,18H,3,8,10H2,1-2H3.
What are the key properties of methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate?
methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate has a molecular weight of 306.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloroquinolin-8-yl)-3-(propylamino)propanoate is sourced from PubChem (CID 115960570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).