N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide

C15H17ClN2O — CID 113294924

IUPACN-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
SMILESCC(C)(CCl)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17ClN2O/c1-15(2,9-16)10-18-14(19)13-12-6-4-3-5-11(12)7-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyOBYBEOQVKCMKCK-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.23
Rot. Bonds4

About N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide

N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide (PubChem CID 113294924) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
PubChem CID113294924
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide
SMILESCC(C)(CCl)CNC(=O)c1nccc2ccccc12
InChIInChI=1S/C15H17ClN2O/c1-15(2,9-16)10-18-14(19)13-12-6-4-3-5-11(12)7-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19)
InChIKeyOBYBEOQVKCMKCK-UHFFFAOYSA-N
XLogP3.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2,2-dimethylbutyl)isoquinoline-1-carboxamide
CID 106140221
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-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-(2-hydroxy-2-thiophen-2-ylpropyl)isoquinoline-1-carboxamide
CID 111441944
N-(3-chloro-2,2-dimethylpropyl)-1-methylindazole-3-carboxamide
CID 103122780
N-[(2-chlorophenyl)methyl]isoquinoline-1-carboxamide
CID 110851409
N-(1-bromo-2-methylbutan-2-yl)isoquinoline-1-carboxamide
CID 113275584
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
N-(3-amino-2-methylpropyl)isoquinoline-1-carboxamide
CID 62667809
N-[2-(methylamino)propyl]isoquinoline-1-carboxamide;dihydrochloride
CID 120831709

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide (CID 113294924) is N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide is CC(C)(CCl)CNC(=O)c1nccc2ccccc12.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide?
The InChIKey is OBYBEOQVKCMKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-15(2,9-16)10-18-14(19)13-12-6-4-3-5-11(12)7-8-17-13/h3-8H,9-10H2,1-2H3,(H,18,19).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide?
N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide has a molecular weight of 276.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 113294924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).