N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine

C16H14BrClN2S — CID 106769091

IUPACN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
SMILESCN(Cc1csc(Br)c1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H14BrClN2S/c1-20(9-11-6-15(17)21-10-11)16-14-5-3-2-4-13(14)12(7-18)8-19-16/h2-6,8,10H,7,9H2,1H3
InChIKeyRQSPSXVEQWODAD-UHFFFAOYSA-N
MW381.73 g/mol
LogP5.43
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine

N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine (PubChem CID 106769091) has the molecular formula C16H14BrClN2S and a molecular weight of 381.73 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
PubChem CID106769091
Molecular FormulaC16H14BrClN2S
Molecular Weight381.73 g/mol
Exact Mass379.97
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
SMILESCN(Cc1csc(Br)c1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H14BrClN2S/c1-20(9-11-6-15(17)21-10-11)16-14-5-3-2-4-13(14)12(7-18)8-19-16/h2-6,8,10H,7,9H2,1H3
InChIKeyRQSPSXVEQWODAD-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-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine (CID 106769091) is N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine is CN(Cc1csc(Br)c1)c1ncc(CCl)c2ccccc12.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine?
The InChIKey is RQSPSXVEQWODAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2S/c1-20(9-11-6-15(17)21-10-11)16-14-5-3-2-4-13(14)12(7-18)8-19-16/h2-6,8,10H,7,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine?
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-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-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine is sourced from PubChem (CID 106769091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).