2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride

C16H23ClN2O — CID 3078419

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-10(2)13(15(17)19)14-12-8-6-5-7-11(12)9-16(3,4)18-14;/h5-8,10,13H,9H2,1-4H3,(H2,17,19);1H
InChIKeyWNZLFKHFDXTUPA-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.99
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride (PubChem CID 3078419) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride
PubChem CID3078419
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-10(2)13(15(17)19)14-12-8-6-5-7-11(12)9-16(3,4)18-14;/h5-8,10,13H,9H2,1-4H3,(H2,17,19);1H
InChIKeyWNZLFKHFDXTUPA-UHFFFAOYSA-N
XLogP2.99
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
Spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
CID 2975233
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-2-[(Z)-hydroxyimino]-acetamide
CID 135449505
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(phenylmethyl)-, monohydrochloride
CID 3078421
Marinopyrazinone A
CID 139584122
3,4-Dihydro-1-isoquinolineacetamide
CID 19269
Cambridge id 5795316
CID 2869185
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
3,4-Dihydro-1-isoquinolineacetamide hydrochloride
CID 18987007
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)hexanamide
CID 2850365

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride (CID 3078419) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride is CC(C)C(C(N)=O)C1=NC(C)(C)Cc2ccccc21.Cl.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is WNZLFKHFDXTUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-10(2)13(15(17)19)14-12-8-6-5-7-11(12)9-16(3,4)18-14;/h5-8,10,13H,9H2,1-4H3,(H2,17,19);1H.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 3078419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).