3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol

C14H17BrN2O — CID 103888994

IUPAC3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-14(2,9-18)8-17-13-11-4-3-5-12(15)10(11)6-7-16-13/h3-7,18H,8-9H2,1-2H3,(H,16,17)
InChIKeyQMXGCWXXUQFZIA-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.43
Rot. Bonds4

About 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol

3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol (PubChem CID 103888994) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
PubChem CID103888994
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-14(2,9-18)8-17-13-11-4-3-5-12(15)10(11)6-7-16-13/h3-7,18H,8-9H2,1-2H3,(H,16,17)
InChIKeyQMXGCWXXUQFZIA-UHFFFAOYSA-N
XLogP3.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol with MolForge

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Related Compounds

5-bromo-N-(2-methyl-2-thiophen-2-ylpropyl)isoquinolin-1-amine
CID 106539136
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclopentyl]methanol
CID 106538971
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexyl]methanol
CID 106538976
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
4-[(3-bromo-2-pyridinyl)amino]-3,3-dimethylbutan-1-ol
CID 106144661
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
CID 106543589

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol (CID 103888994) is 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1nccc2c(Br)cccc12.
What is the InChIKey of 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol?
The InChIKey is QMXGCWXXUQFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-14(2,9-18)8-17-13-11-4-3-5-12(15)10(11)6-7-16-13/h3-7,18H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol?
3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol has a molecular weight of 309.21 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 103888994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).