N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide

C16H21N3O — CID 106140221

IUPACN-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
SMILESCC(C)(CCN)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c1-16(2,8-9-17)11-19-15(20)14-13-6-4-3-5-12(13)7-10-18-14/h3-7,10H,8-9,11,17H2,1-2H3,(H,19,20)
InChIKeyRRRHMBUPMWKYHM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.34
Rot. Bonds5

About N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide

N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide (PubChem CID 106140221) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
PubChem CID106140221
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
SMILESCC(C)(CCN)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C16H21N3O/c1-16(2,8-9-17)11-19-15(20)14-13-6-4-3-5-12(13)7-10-18-14/h3-7,10H,8-9,11,17H2,1-2H3,(H,19,20)
InChIKeyRRRHMBUPMWKYHM-UHFFFAOYSA-N
XLogP2.34
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
CID 113294924
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
CID 103681634
2-ethyl-2-[(isoquinoline-1-carbonylamino)methyl]butanoic acid
CID 120533419
N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-(2-hydroxy-2-thiophen-2-ylpropyl)isoquinoline-1-carboxamide
CID 111441944
N-[(2S)-1-amino-1-oxo-2-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 96523163
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
N-(2-aminopentyl)isoquinoline-1-carboxamide
CID 115737738
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide (CID 106140221) is N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide is CC(C)(CCN)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide?
The InChIKey is RRRHMBUPMWKYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,8-9-17)11-19-15(20)14-13-6-4-3-5-12(13)7-10-18-14/h3-7,10H,8-9,11,17H2,1-2H3,(H,19,20).
What are the key properties of N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide?
N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 106140221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).