3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol

C17H24N2O — CID 106349273

IUPAC3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc2cnccc2c1
InChIInChI=1S/C17H24N2O/c1-17(2,3)16(7-9-20)19-11-13-4-5-15-12-18-8-6-14(15)10-13/h4-6,8,10,12,16,19-20H,7,9,11H2,1-3H3
InChIKeyDPLUXZLPSHLNLF-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.12
Rot. Bonds5

About 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol

3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol (PubChem CID 106349273) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol
PubChem CID106349273
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc2cnccc2c1
InChIInChI=1S/C17H24N2O/c1-17(2,3)16(7-9-20)19-11-13-4-5-15-12-18-8-6-14(15)10-13/h4-6,8,10,12,16,19-20H,7,9,11H2,1-3H3
InChIKeyDPLUXZLPSHLNLF-UHFFFAOYSA-N
XLogP3.12
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-3-(quinolin-6-ylmethylamino)pentan-1-ol
CID 104881409
4-(isoquinolin-6-ylmethylamino)-3-methylbutan-1-ol
CID 107038561
3-[(3-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 113357124
4,4-dimethyl-3-[(6-methyl-3-pyridinyl)methylamino]pentan-1-ol
CID 114176802
3-[(4-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949872
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
4,4-dimethyl-3-[(3-methylphenyl)methylamino]pentan-1-ol
CID 103949947
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(1S)-N-(isoquinolin-6-ylmethyl)-1-thiophen-2-ylethanamine
CID 107038718
3-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949846

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol (CID 106349273) is 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1ccc2cnccc2c1.
What is the InChIKey of 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is DPLUXZLPSHLNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2,3)16(7-9-20)19-11-13-4-5-15-12-18-8-6-14(15)10-13/h4-6,8,10,12,16,19-20H,7,9,11H2,1-3H3.
What are the key properties of 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol?
3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 272.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-6-ylmethylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106349273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).