3-(isoquinolin-5-ylmethylamino)butan-1-ol

C14H18N2O — CID 83177363

IUPAC3-(isoquinolin-5-ylmethylamino)butan-1-ol
SMILESCC(CCO)NCc1cccc2cnccc12
InChIInChI=1S/C14H18N2O/c1-11(6-8-17)16-10-13-4-2-3-12-9-15-7-5-14(12)13/h2-5,7,9,11,16-17H,6,8,10H2,1H3
InChIKeyNAYFQNYWBYDWSA-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.10
Rot. Bonds5

About 3-(isoquinolin-5-ylmethylamino)butan-1-ol

3-(isoquinolin-5-ylmethylamino)butan-1-ol (PubChem CID 83177363) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name3-(isoquinolin-5-ylmethylamino)butan-1-ol
PubChem CID83177363
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(isoquinolin-5-ylmethylamino)butan-1-ol
SMILESCC(CCO)NCc1cccc2cnccc12
InChIInChI=1S/C14H18N2O/c1-11(6-8-17)16-10-13-4-2-3-12-9-15-7-5-14(12)13/h2-5,7,9,11,16-17H,6,8,10H2,1H3
InChIKeyNAYFQNYWBYDWSA-UHFFFAOYSA-N
XLogP2.10
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
N-(isoquinolin-5-ylmethyl)-4-methoxybutan-2-amine
CID 64606050
N-(isoquinolin-5-ylmethyl)-4-methylpentan-2-amine
CID 62823531
N-(isoquinolin-5-ylmethyl)-2-methylpentan-3-amine
CID 55118905
N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 62823520
(1R)-N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 81351365
N-(isoquinolin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282290
N-(isoquinolin-5-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 106209528
(2S)-2-(isoquinolin-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 167496493
2-(naphthalen-1-ylmethylamino)propan-1-ol
CID 43499773
1-(isoquinolin-5-ylmethylamino)pentan-2-ol
CID 113381728
3-(1H-indol-4-ylmethylamino)butan-1-ol
CID 78997696

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylmethylamino)butan-1-ol?
The IUPAC name of 3-(isoquinolin-5-ylmethylamino)butan-1-ol (CID 83177363) is 3-(isoquinolin-5-ylmethylamino)butan-1-ol.
What is the SMILES notation for 3-(isoquinolin-5-ylmethylamino)butan-1-ol?
The canonical SMILES for 3-(isoquinolin-5-ylmethylamino)butan-1-ol is CC(CCO)NCc1cccc2cnccc12.
What is the InChIKey of 3-(isoquinolin-5-ylmethylamino)butan-1-ol?
The InChIKey is NAYFQNYWBYDWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11(6-8-17)16-10-13-4-2-3-12-9-15-7-5-14(12)13/h2-5,7,9,11,16-17H,6,8,10H2,1H3.
What are the key properties of 3-(isoquinolin-5-ylmethylamino)butan-1-ol?
3-(isoquinolin-5-ylmethylamino)butan-1-ol has a molecular weight of 230.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylmethylamino)butan-1-ol is sourced from PubChem (CID 83177363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).