N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine

C16H14BrClN2S — CID 63541779

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine
SMILESCN(Cc1cc(Br)cs1)c1nc2ccccc2cc1CCl
InChIInChI=1S/C16H14BrClN2S/c1-20(9-14-7-13(17)10-21-14)16-12(8-18)6-11-4-2-3-5-15(11)19-16/h2-7,10H,8-9H2,1H3
InChIKeyLGQWXWQVHDGZMO-UHFFFAOYSA-N
MW381.73 g/mol
LogP5.43
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine

N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine (PubChem CID 63541779) has the molecular formula C16H14BrClN2S and a molecular weight of 381.73 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine
PubChem CID63541779
Molecular FormulaC16H14BrClN2S
Molecular Weight381.73 g/mol
Exact Mass379.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine
SMILESCN(Cc1cc(Br)cs1)c1nc2ccccc2cc1CCl
InChIInChI=1S/C16H14BrClN2S/c1-20(9-14-7-13(17)10-21-14)16-12(8-18)6-11-4-2-3-5-15(11)19-16/h2-7,10H,8-9H2,1H3
InChIKeyLGQWXWQVHDGZMO-UHFFFAOYSA-N
XLogP5.43
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.73
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine (CID 63541779) is N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine is CN(Cc1cc(Br)cs1)c1nc2ccccc2cc1CCl.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine?
The InChIKey is LGQWXWQVHDGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2S/c1-20(9-14-7-13(17)10-21-14)16-12(8-18)6-11-4-2-3-5-15(11)19-16/h2-7,10H,8-9H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine has a molecular weight of 381.73 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-N-methylquinolin-2-amine is sourced from PubChem (CID 63541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).