4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine

C16H17ClN4 — CID 106769175

IUPAC4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
SMILESCN(Cc1nccn1C)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H17ClN4/c1-20-8-7-18-15(20)11-21(2)16-14-6-4-3-5-13(14)12(9-17)10-19-16/h3-8,10H,9,11H2,1-2H3
InChIKeyCXVVWVINMKJMPB-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.34
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine

4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine (PubChem CID 106769175) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
PubChem CID106769175
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
SMILESCN(Cc1nccn1C)c1ncc(CCl)c2ccccc12
InChIInChI=1S/C16H17ClN4/c1-20-8-7-18-15(20)11-21(2)16-14-6-4-3-5-13(14)12(9-17)10-19-16/h3-8,10H,9,11H2,1-2H3
InChIKeyCXVVWVINMKJMPB-UHFFFAOYSA-N
XLogP3.34
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.34
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

[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]isoquinolin-4-yl]methanol
CID 106768222
4-(chloromethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)isoquinolin-1-amine
CID 106769123
4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
CID 106769158
3-chloro-5-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 63025583
2-(chloromethyl)-6-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 114067825
N-[(5-bromothiophen-3-yl)methyl]-4-(chloromethyl)-N-methylisoquinolin-1-amine
CID 106769091
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63013979
3-bromo-5-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
CID 114837069
5-bromo-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 79073105
3-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrazin-2-amine
CID 63015295
5-chloro-6-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 63025804
[2-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methanamine
CID 55148826

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine (CID 106769175) is 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine is CN(Cc1nccn1C)c1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine?
The InChIKey is CXVVWVINMKJMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-20-8-7-18-15(20)11-21(2)16-14-6-4-3-5-13(14)12(9-17)10-19-16/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine?
4-(chloromethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine has a molecular weight of 300.79 g/mol, XLogP of 3.34, 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-methylimidazol-2-yl)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106769175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).