5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol

C14H18FN3O — CID 82570683

IUPAC5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol
SMILESNc1ccc(F)c2c(NCCCCCO)nccc12
InChIInChI=1S/C14H18FN3O/c15-11-4-5-12(16)10-6-8-18-14(13(10)11)17-7-2-1-3-9-19/h4-6,8,19H,1-3,7,9,16H2,(H,17,18)
InChIKeyKXNDLBPRUNNJEL-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.53
Rot. Bonds6

About 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol

5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol (PubChem CID 82570683) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol
PubChem CID82570683
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol
SMILESNc1ccc(F)c2c(NCCCCCO)nccc12
InChIInChI=1S/C14H18FN3O/c15-11-4-5-12(16)10-6-8-18-14(13(10)11)17-7-2-1-3-9-19/h4-6,8,19H,1-3,7,9,16H2,(H,17,18)
InChIKeyKXNDLBPRUNNJEL-UHFFFAOYSA-N
XLogP2.53
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(8-amino-5-fluoroisoquinolin-1-yl)amino]ethanol
CID 82569992
1-N-butyl-5-fluoroisoquinoline-1,8-diamine
CID 82569994
4-[(3-amino-5-chloro-2-pyridinyl)amino]butan-1-ol
CID 106840375
4-[(3-bromo-4-methyl-2-pyridinyl)amino]butan-1-ol
CID 106876006
5-[(3-amino-6-methyl-2-pyridinyl)amino]pentan-1-ol
CID 82057663
4-[(8-aminoquinolin-4-yl)amino]butan-1-ol
CID 106840285
1-chloro-8-fluoroisoquinolin-5-amine
CID 115020872
8-fluoro-1-methylisoquinolin-5-amine
CID 115014664
4-(2-amino-5-fluoroanilino)butan-1-ol
CID 58656023
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-fluoro-1-N-(2-methylpropyl)isoquinoline-1,8-diamine
CID 82569995
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol?
The IUPAC name of 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol (CID 82570683) is 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol.
What is the SMILES notation for 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol?
The canonical SMILES for 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol is Nc1ccc(F)c2c(NCCCCCO)nccc12.
What is the InChIKey of 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol?
The InChIKey is KXNDLBPRUNNJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-11-4-5-12(16)10-6-8-18-14(13(10)11)17-7-2-1-3-9-19/h4-6,8,19H,1-3,7,9,16H2,(H,17,18).
What are the key properties of 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol?
5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol has a molecular weight of 263.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-8-fluoroisoquinolin-1-yl)amino]pentan-1-ol is sourced from PubChem (CID 82570683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).