3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride

C19H28BrClN2O2 — CID 22176373

IUPAC3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.Cl
InChIInChI=1S/C19H27BrN2O2.ClH/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4;/h7-8,10H,5-6,9,11-12,21H2,1-4H3;1H
InChIKeyYADITMCPTLPNDQ-UHFFFAOYSA-N
MW431.80 g/mol
LogP4.87
Rot. Bonds6

About 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride

3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride (PubChem CID 22176373) has the molecular formula C19H28BrClN2O2 and a molecular weight of 431.80 g/mol. Its IUPAC name is 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
PubChem CID22176373
Molecular FormulaC19H28BrClN2O2
Molecular Weight431.80 g/mol
Exact Mass430.10
IUPAC Name3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.Cl
InChIInChI=1S/C19H27BrN2O2.ClH/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4;/h7-8,10H,5-6,9,11-12,21H2,1-4H3;1H
InChIKeyYADITMCPTLPNDQ-UHFFFAOYSA-N
XLogP4.87
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.80
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-6-fluoroisoquinolin-1-one;hydrochloride
CID 22175316
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-fluoroisoquinolin-1-one
CID 22175737
2-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]oxyacetic acid
CID 22176362
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175264
3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-7-phenylmethoxyisoquinolin-1-one;hydrochloride
CID 22175348
6-bromo-4-butoxy-3-(chloromethyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22176113
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
CID 22176080
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbothioamide;hydrochloride
CID 22175222
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one;hydrochloride
CID 22175469
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 86592068
3-(aminomethyl)-4-butoxy-6-chloro-2-methylisoquinolin-1-one
CID 22175470
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride (CID 22176373) is 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride is CCCCOc1c(CN)n(CC(C)(C)C)c(=O)c2ccc(Br)cc12.Cl.
What is the InChIKey of 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride?
The InChIKey is YADITMCPTLPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2.ClH/c1-5-6-9-24-17-15-10-13(20)7-8-14(15)18(23)22(16(17)11-21)12-19(2,3)4;/h7-8,10H,5-6,9,11-12,21H2,1-4H3;1H.
What are the key properties of 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride?
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride has a molecular weight of 431.80 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22176373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).