3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine

C15H17ClN2O2S — CID 43648934

IUPAC3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine
SMILESCN(c1nc2ccccc2cc1CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O2S/c1-18(13-6-7-21(19,20)10-13)15-12(9-16)8-11-4-2-3-5-14(11)17-15/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyZHLSQGHOUWCIHH-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.60
Rot. Bonds3

About 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine

3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine (PubChem CID 43648934) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine
PubChem CID43648934
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine
SMILESCN(c1nc2ccccc2cc1CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O2S/c1-18(13-6-7-21(19,20)10-13)15-12(9-16)8-11-4-2-3-5-14(11)17-15/h2-5,8,13H,6-7,9-10H2,1H3
InChIKeyZHLSQGHOUWCIHH-UHFFFAOYSA-N
XLogP2.60
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 51598738
N-methyl-1,1-dioxo-N-(quinolin-2-ylmethyl)thiolan-3-amine
CID 75682393
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
3-(aminomethyl)-N-cycloheptyl-N-methylquinolin-2-amine
CID 43614276
3-(chloromethyl)-N-methyl-N-(2-methylbutyl)quinolin-2-amine
CID 43296074
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
3-(bromomethyl)-N-methyl-N-(3-methylcyclohexyl)quinolin-2-amine
CID 107081479
2-chloro-N-(1,1-dioxothiolan-3-yl)-6,7-dimethoxy-N-methylquinazolin-4-amine
CID 22692654
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine?
The IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine (CID 43648934) is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine.
What is the SMILES notation for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine?
The canonical SMILES for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine is CN(c1nc2ccccc2cc1CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine?
The InChIKey is ZHLSQGHOUWCIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-18(13-6-7-21(19,20)10-13)15-12(9-16)8-11-4-2-3-5-14(11)17-15/h2-5,8,13H,6-7,9-10H2,1H3.
What are the key properties of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine?
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine has a molecular weight of 324.83 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylquinolin-2-amine is sourced from PubChem (CID 43648934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).