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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Related Compounds

4-Thiophen-2-ylisoquinolin-3-amine
CID 138975195
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-3-fluoro-N-methylpyridin-2-amine
CID 105383545
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylpyridin-2-amine
CID 108068441
N-[(4-bromothiophen-2-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylpyridin-2-amine
CID 108068443
N-(7-fluoro-4-thiophen-2-ylisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 133649579
N',N'-diethyl-N-(7-fluoro-4-thiophen-2-ylisoquinolin-1-yl)ethane-1,2-diamine
CID 133649587
3-Bromo-7-[3-(chloromethyl)phenyl]thieno[3,2-c]pyridin-4-amine
CID 18450777
N-(thiophen-2-ylmethyl)isoquinolin-1-amine
CID 19771015
N-[4-(2-bromothiophen-3-yl)phenyl]-N-pyridin-2-ylpyridin-2-amine
CID 69603062
N'-[3-(4-bromophenyl)thieno[3,2-c]pyridin-4-yl]-N,N-dimethylmethanimidamide
CID 118438139
1-Bromo-4-thiophen-3-ylisoquinoline
CID 177255264
N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine
CID 54984415

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).