3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride

C24H31ClN2O2 — CID 22176080

IUPAC3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3ccccc3)cc12.Cl
InChIInChI=1S/C24H30N2O2.ClH/c1-4-5-13-28-23-21-14-19(18-9-7-6-8-10-18)11-12-20(21)24(27)26(16-17(2)3)22(23)15-25;/h6-12,14,17H,4-5,13,15-16,25H2,1-3H3;1H
InChIKeyQJDKUSPGYTUIID-UHFFFAOYSA-N
MW414.98 g/mol
LogP5.38
Rot. Bonds8

About 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride

3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride (PubChem CID 22176080) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
PubChem CID22176080
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC Name3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride
SMILESCCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3ccccc3)cc12.Cl
InChIInChI=1S/C24H30N2O2.ClH/c1-4-5-13-28-23-21-14-19(18-9-7-6-8-10-18)11-12-20(21)24(27)26(16-17(2)3)22(23)15-25;/h6-12,14,17H,4-5,13,15-16,25H2,1-3H3;1H
InChIKeyQJDKUSPGYTUIID-UHFFFAOYSA-N
XLogP5.38
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 55.38
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

1-[2-[4-[(Dimethylamino)methyl]-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71731806
3-[(2-Methoxy-benzylamino)-methyl]-2,6,7-trimethyl-4-phenyl-2H-isoquinolin-1-one
CID 10251123
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxylic acid;hydrochloride
CID 56666272
N-(2-(dimethylamino)ethyl)-2-(1-oxo-1H-isochromen-3-yl)benzamide
CID 8070259
1-[2-[2-Methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71730919
1-[2-[2-Methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71730920
1-[2-[2-Methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71731804
1-[2-[4-(Ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71732074
1-[2-[2-Methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 91759545
11-methoxy-2,6-dimethyl-11H-indeno[1,2-c]isoquinolin-5-one
CID 44443487
11-ethoxy-2,6-dimethyl-11H-indeno[1,2-c]isoquinolin-5-one
CID 44443488
2,6-dimethyl-11-propoxy-11H-indeno[1,2-c]isoquinolin-5-one
CID 44443490

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride (CID 22176080) is 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride is CCCCOc1c(CN)n(CC(C)C)c(=O)c2ccc(-c3ccccc3)cc12.Cl.
What is the InChIKey of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride?
The InChIKey is QJDKUSPGYTUIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.ClH/c1-4-5-13-28-23-21-14-19(18-9-7-6-8-10-18)11-12-20(21)24(27)26(16-17(2)3)22(23)15-25;/h6-12,14,17H,4-5,13,15-16,25H2,1-3H3;1H.
What are the key properties of 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride?
3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride has a molecular weight of 414.98 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-butoxy-2-(2-methylpropyl)-6-phenylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22176080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).