5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine

C12H12BrClN2 — CID 106542700

IUPAC5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
SMILESCC(CCl)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C12H12BrClN2/c1-8(7-14)16-12-10-3-2-4-11(13)9(10)5-6-15-12/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyHDJWIYKFBHJIOY-UHFFFAOYSA-N
MW299.60 g/mol
LogP4.04
Rot. Bonds3

About 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine

5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine (PubChem CID 106542700) has the molecular formula C12H12BrClN2 and a molecular weight of 299.60 g/mol. Its IUPAC name is 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
PubChem CID106542700
Molecular FormulaC12H12BrClN2
Molecular Weight299.60 g/mol
Exact Mass297.99
IUPAC Name5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
SMILESCC(CCl)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C12H12BrClN2/c1-8(7-14)16-12-10-3-2-4-11(13)9(10)5-6-15-12/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyHDJWIYKFBHJIOY-UHFFFAOYSA-N
XLogP4.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.60
LogP ≤ 54.04
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

5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
CID 106153795
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590
N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
CID 106541086
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
CID 106543589
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543454
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine (CID 106542700) is 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine is CC(CCl)Nc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine?
The InChIKey is HDJWIYKFBHJIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2/c1-8(7-14)16-12-10-3-2-4-11(13)9(10)5-6-15-12/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine?
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine has a molecular weight of 299.60 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 106542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).