1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol

C15H19BrN2O — CID 106542881

IUPAC1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol
SMILESCCCCN(CCBr)c1nccc2ccc(O)cc12
InChIInChI=1S/C15H19BrN2O/c1-2-3-9-18(10-7-16)15-14-11-13(19)5-4-12(14)6-8-17-15/h4-6,8,11,19H,2-3,7,9-10H2,1H3
InChIKeyAPFZMCZKODGTQU-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.94
Rot. Bonds6

About 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol

1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol (PubChem CID 106542881) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol
PubChem CID106542881
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol
SMILESCCCCN(CCBr)c1nccc2ccc(O)cc12
InChIInChI=1S/C15H19BrN2O/c1-2-3-9-18(10-7-16)15-14-11-13(19)5-4-12(14)6-8-17-15/h4-6,8,11,19H,2-3,7,9-10H2,1H3
InChIKeyAPFZMCZKODGTQU-UHFFFAOYSA-N
XLogP3.94
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-aminoethyl(butyl)amino]isoquinolin-7-ol
CID 106542281
1-[2-bromoethyl(pentan-3-yl)amino]isoquinolin-7-ol
CID 106542952
1-[3-hydroxypropyl(methyl)amino]isoquinolin-7-ol
CID 114230704
1-[3-hydroxypropyl(propan-2-yl)amino]isoquinolin-7-ol
CID 106541399
1-[2-aminoethyl(pentan-3-yl)amino]isoquinolin-7-ol
CID 106543352
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
CID 106541427
3-[ethyl-(7-hydroxyisoquinolin-1-yl)amino]-N'-hydroxypropanimidamide
CID 106537040
N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542911
3-[2-bromoethyl(butyl)amino]-1-methylpyrazin-2-one
CID 80669412
N-butyl-N,7-dimethylisoquinolin-1-amine
CID 142242673
1-(dipropylamino)isoquinoline-7-carbonitrile
CID 21085197
N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine
CID 112639369

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol (CID 106542881) is 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol is CCCCN(CCBr)c1nccc2ccc(O)cc12.
What is the InChIKey of 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol?
The InChIKey is APFZMCZKODGTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-2-3-9-18(10-7-16)15-14-11-13(19)5-4-12(14)6-8-17-15/h4-6,8,11,19H,2-3,7,9-10H2,1H3.
What are the key properties of 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol?
1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol has a molecular weight of 323.23 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromoethyl(butyl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106542881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).