1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine

C19H23ClN2O2S — CID 26339550

IUPAC1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILESC=C(Cl)COc1nc2cc(SC)ccc2cc1CNCC1(C)COC1
InChIInChI=1S/C19H23ClN2O2S/c1-13(20)9-24-18-15(8-21-10-19(2)11-23-12-19)6-14-4-5-16(25-3)7-17(14)22-18/h4-7,21H,1,8-12H2,2-3H3
InChIKeyPDAOUVQDSZCBLY-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.21
Rot. Bonds8

About 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine

1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine (PubChem CID 26339550) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine
PubChem CID26339550
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine
SMILESC=C(Cl)COc1nc2cc(SC)ccc2cc1CNCC1(C)COC1
InChIInChI=1S/C19H23ClN2O2S/c1-13(20)9-24-18-15(8-21-10-19(2)11-23-12-19)6-14-4-5-16(25-3)7-17(14)22-18/h4-7,21H,1,8-12H2,2-3H3
InChIKeyPDAOUVQDSZCBLY-UHFFFAOYSA-N
XLogP4.21
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The IUPAC name of 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine (CID 26339550) is 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The canonical SMILES for 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine is C=C(Cl)COc1nc2cc(SC)ccc2cc1CNCC1(C)COC1.
What is the InChIKey of 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine?
The InChIKey is PDAOUVQDSZCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-13(20)9-24-18-15(8-21-10-19(2)11-23-12-19)6-14-4-5-16(25-3)7-17(14)22-18/h4-7,21H,1,8-12H2,2-3H3.
What are the key properties of 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine?
1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine has a molecular weight of 378.93 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloroprop-2-enoxy)-7-methylsulfanylquinolin-3-yl]-N-[(3-methyloxetan-3-yl)methyl]methanamine is sourced from PubChem (CID 26339550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).