5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine

C17H20BrClN2 — CID 106542787

IUPAC5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine
SMILESClCC1CCCCC1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C17H20BrClN2/c18-16-7-3-6-15-14(16)8-9-20-17(15)21-11-13-5-2-1-4-12(13)10-19/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,20,21)
InChIKeyYYRLDELJCBFEJR-UHFFFAOYSA-N
MW367.72 g/mol
LogP5.45
Rot. Bonds4

About 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine

5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine (PubChem CID 106542787) has the molecular formula C17H20BrClN2 and a molecular weight of 367.72 g/mol. Its IUPAC name is 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine
PubChem CID106542787
Molecular FormulaC17H20BrClN2
Molecular Weight367.72 g/mol
Exact Mass366.05
IUPAC Name5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine
SMILESClCC1CCCCC1CNc1nccc2c(Br)cccc12
InChIInChI=1S/C17H20BrClN2/c18-16-7-3-6-15-14(16)8-9-20-17(15)21-11-13-5-2-1-4-12(13)10-19/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,20,21)
InChIKeyYYRLDELJCBFEJR-UHFFFAOYSA-N
XLogP5.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.72
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexyl]methanol
CID 106538976
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclopentyl]methanol
CID 106538971
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
CID 103888779
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclopentan-1-ol
CID 103847139
5-bromo-N-(piperidin-2-ylmethyl)isoquinolin-1-amine
CID 106540424
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
1-[[2-(chloromethyl)cyclopentyl]methylamino]isoquinolin-7-ol
CID 106542785
N-[[2-(chloromethyl)cyclohexyl]methyl]-1-methylimidazo[4,5-c]pyridin-4-amine
CID 103386425
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine
CID 106540984
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine (CID 106542787) is 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine is ClCC1CCCCC1CNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine?
The InChIKey is YYRLDELJCBFEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2/c18-16-7-3-6-15-14(16)8-9-20-17(15)21-11-13-5-2-1-4-12(13)10-19/h3,6-9,12-13H,1-2,4-5,10-11H2,(H,20,21).
What are the key properties of 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine?
5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine has a molecular weight of 367.72 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 106542787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).