2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol

C14H18N2O2 — CID 114210816

IUPAC2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol
SMILESCOCCC(CO)Nc1nccc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-18-9-7-12(10-17)16-14-13-5-3-2-4-11(13)6-8-15-14/h2-6,8,12,17H,7,9-10H2,1H3,(H,15,16)
InChIKeyCIBHYUMWXDMUSQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.04
Rot. Bonds6

About 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol

2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol (PubChem CID 114210816) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol
PubChem CID114210816
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol
SMILESCOCCC(CO)Nc1nccc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-18-9-7-12(10-17)16-14-13-5-3-2-4-11(13)6-8-15-14/h2-6,8,12,17H,7,9-10H2,1H3,(H,15,16)
InChIKeyCIBHYUMWXDMUSQ-UHFFFAOYSA-N
XLogP2.04
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol?
The IUPAC name of 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol (CID 114210816) is 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol.
What is the SMILES notation for 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol?
The canonical SMILES for 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol is COCCC(CO)Nc1nccc2ccccc12.
What is the InChIKey of 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol?
The InChIKey is CIBHYUMWXDMUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-18-9-7-12(10-17)16-14-13-5-3-2-4-11(13)6-8-15-14/h2-6,8,12,17H,7,9-10H2,1H3,(H,15,16).
What are the key properties of 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol?
2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol has a molecular weight of 246.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinolin-1-ylamino)-4-methoxybutan-1-ol is sourced from PubChem (CID 114210816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).