6-pentan-3-ylisoquinoline

C14H17N — CID 126576058

IUPAC6-pentan-3-ylisoquinoline
SMILESCCC(CC)c1ccc2cnccc2c1
InChIInChI=1S/C14H17N/c1-3-11(4-2)12-5-6-14-10-15-8-7-13(14)9-12/h5-11H,3-4H2,1-2H3
InChIKeyKUWBQMSAPDTBKK-UHFFFAOYSA-N
MW199.30 g/mol
LogP4.14
Rot. Bonds3

About 6-pentan-3-ylisoquinoline

6-pentan-3-ylisoquinoline (PubChem CID 126576058) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 6-pentan-3-ylisoquinoline.

Molecular Properties

Compound Name6-pentan-3-ylisoquinoline
PubChem CID126576058
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name6-pentan-3-ylisoquinoline
SMILESCCC(CC)c1ccc2cnccc2c1
InChIInChI=1S/C14H17N/c1-3-11(4-2)12-5-6-14-10-15-8-7-13(14)9-12/h5-11H,3-4H2,1-2H3
InChIKeyKUWBQMSAPDTBKK-UHFFFAOYSA-N
XLogP4.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-isoquinolin-6-ylpropan-1-amine
CID 117280533
2-isoquinolin-6-ylpropanamide
CID 66599621
1-isoquinolin-6-yl-4-sulfanylbutane-1,2-diol
CID 171874310
zinc tetrakis(4-pentan-3-ylpyridine)
CID 50909730
ethane;6-methylisoquinoline
CID 145106291
N-[1-(4-methylphenyl)propyl]isoquinoline-6-sulfonamide
CID 164954176
1-isoquinolin-6-yl-N-[(1-pentan-3-ylpyrrolidin-3-yl)methyl]ethanamine
CID 143705375
ethane;isoquinolin-6-amine
CID 143931414
6-[1-[4-[3-(4-methylphenyl)but-3-enyl]phenyl]propyl]isoquinoline
CID 134312258
6-(2-bromoethyl)isoquinoline
CID 130757388
chloro(isoquinolin-7-yl)methanol
CID 174413098
6-(2-isoquinolin-6-ylpropyl)-3-propan-2-ylisoquinoline
CID 162748529

Frequently Asked Questions

What is the IUPAC name of 6-pentan-3-ylisoquinoline?
The IUPAC name of 6-pentan-3-ylisoquinoline (CID 126576058) is 6-pentan-3-ylisoquinoline.
What is the SMILES notation for 6-pentan-3-ylisoquinoline?
The canonical SMILES for 6-pentan-3-ylisoquinoline is CCC(CC)c1ccc2cnccc2c1.
What is the InChIKey of 6-pentan-3-ylisoquinoline?
The InChIKey is KUWBQMSAPDTBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-3-11(4-2)12-5-6-14-10-15-8-7-13(14)9-12/h5-11H,3-4H2,1-2H3.
What are the key properties of 6-pentan-3-ylisoquinoline?
6-pentan-3-ylisoquinoline has a molecular weight of 199.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentan-3-ylisoquinoline is sourced from PubChem (CID 126576058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).