4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine

C15H14ClN3S — CID 106769123

IUPAC4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine
SMILESCN(Cc1cscn1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C15H14ClN3S/c1-19(8-12-9-20-10-18-12)15-14-5-3-2-4-13(14)11(6-16)7-17-15/h2-5,7,9-10H,6,8H2,1H3
InChIKeyOUKWHLKYVMJRAY-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.07
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine

4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine (PubChem CID 106769123) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine
PubChem CID106769123
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine
SMILESCN(Cc1cscn1)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C15H14ClN3S/c1-19(8-12-9-20-10-18-12)15-14-5-3-2-4-13(14)11(6-16)7-17-15/h2-5,7,9-10H,6,8H2,1H3
InChIKeyOUKWHLKYVMJRAY-UHFFFAOYSA-N
XLogP4.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine (CID 106769123) is 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine is CN(Cc1cscn1)c1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine?
The InChIKey is OUKWHLKYVMJRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-19(8-12-9-20-10-18-12)15-14-5-3-2-4-13(14)11(6-16)7-17-15/h2-5,7,9-10H,6,8H2,1H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine?
4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine has a molecular weight of 303.82 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 106769123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).