4-(3-bromoprop-1-enyl)isoquinolin-1-amine

C12H11BrN2 — CID 169476161

IUPAC4-(3-bromoprop-1-enyl)isoquinolin-1-amine
SMILESNc1ncc(C=CCBr)c2ccccc12
InChIInChI=1S/C12H11BrN2/c13-7-3-4-9-8-15-12(14)11-6-2-1-5-10(9)11/h1-6,8H,7H2,(H2,14,15)
InChIKeyYQBPFMDRHVHVLQ-UHFFFAOYSA-N
MW263.14 g/mol
LogP3.23
Rot. Bonds2

About 4-(3-bromoprop-1-enyl)isoquinolin-1-amine

4-(3-bromoprop-1-enyl)isoquinolin-1-amine (PubChem CID 169476161) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)isoquinolin-1-amine.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)isoquinolin-1-amine
PubChem CID169476161
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name4-(3-bromoprop-1-enyl)isoquinolin-1-amine
SMILESNc1ncc(C=CCBr)c2ccccc12
InChIInChI=1S/C12H11BrN2/c13-7-3-4-9-8-15-12(14)11-6-2-1-5-10(9)11/h1-6,8H,7H2,(H2,14,15)
InChIKeyYQBPFMDRHVHVLQ-UHFFFAOYSA-N
XLogP3.23
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 53.23
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

3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
CID 169460902
9H-fluoren-9-ylmethyl N-[4-(1-aminoisoquinolin-4-yl)but-3-enyl]carbamate
CID 170492982
6-(3-bromoprop-1-enyl)pyridin-3-amine
CID 169474974
4-(bromomethyl)isoquinolin-3-amine
CID 155026311
2-amino-6-(3-bromoprop-1-enyl)phenol
CID 169475273
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
[2-(3-bromoprop-1-enyl)phenyl]thiourea
CID 169475787
9-(3-bromoprop-1-enyl)anthracene
CID 169476418
1-(3-bromoprop-1-enyl)naphthalene-2-carbaldehyde
CID 169476208
5-(3-chloroprop-1-enyl)-4-methylpyridine-2,3-diamine
CID 169477443
3-(4-bromobut-1-enyl)pyridin-2-amine
CID 79603279
1-(3-bromoprop-1-enyl)-2-(dimethoxymethyl)benzene
CID 169475971

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)isoquinolin-1-amine?
The IUPAC name of 4-(3-bromoprop-1-enyl)isoquinolin-1-amine (CID 169476161) is 4-(3-bromoprop-1-enyl)isoquinolin-1-amine.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)isoquinolin-1-amine?
The canonical SMILES for 4-(3-bromoprop-1-enyl)isoquinolin-1-amine is Nc1ncc(C=CCBr)c2ccccc12.
What is the InChIKey of 4-(3-bromoprop-1-enyl)isoquinolin-1-amine?
The InChIKey is YQBPFMDRHVHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c13-7-3-4-9-8-15-12(14)11-6-2-1-5-10(9)11/h1-6,8H,7H2,(H2,14,15).
What are the key properties of 4-(3-bromoprop-1-enyl)isoquinolin-1-amine?
4-(3-bromoprop-1-enyl)isoquinolin-1-amine has a molecular weight of 263.14 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)isoquinolin-1-amine is sourced from PubChem (CID 169476161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).