3-(5-fluoroisoquinolin-1-yl)propan-1-amine

C12H13FN2 — CID 82576520

IUPAC3-(5-fluoroisoquinolin-1-yl)propan-1-amine
SMILESNCCCc1nccc2c(F)cccc12
InChIInChI=1S/C12H13FN2/c13-11-4-1-3-10-9(11)6-8-15-12(10)5-2-7-14/h1,3-4,6,8H,2,5,7,14H2
InChIKeyCMCSHENQHKAXSM-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.27
Rot. Bonds3

About 3-(5-fluoroisoquinolin-1-yl)propan-1-amine

3-(5-fluoroisoquinolin-1-yl)propan-1-amine (PubChem CID 82576520) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(5-fluoroisoquinolin-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-fluoroisoquinolin-1-yl)propan-1-amine
PubChem CID82576520
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-(5-fluoroisoquinolin-1-yl)propan-1-amine
SMILESNCCCc1nccc2c(F)cccc12
InChIInChI=1S/C12H13FN2/c13-11-4-1-3-10-9(11)6-8-15-12(10)5-2-7-14/h1,3-4,6,8H,2,5,7,14H2
InChIKeyCMCSHENQHKAXSM-UHFFFAOYSA-N
XLogP2.27
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-isoquinolin-1-ylbutan-1-amine
CID 57124136
1-(2-aminoethyl)isoquinolin-5-ol
CID 84661446
3-(8-methylisoquinolin-1-yl)propan-1-amine
CID 82576542
6-(2,6-difluorophenoxy)hexan-1-amine
CID 68648906
[4-[(2,6-difluorophenoxy)methyl]-2-pyridinyl]methanamine
CID 81270028
4-quinolin-4-ylbutan-1-amine
CID 10559963
4-[8-(trifluoromethyl)quinolin-4-yl]butan-1-amine
CID 20737628
4-(6-chloroisoquinolin-1-yl)butan-1-amine
CID 82577669
5-quinolin-4-ylpentan-1-amine
CID 71089574
3-(4-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 117120043
3-(3-methylpyrazin-2-yl)propan-1-amine
CID 82417256
[1-[15-[5-(dimethylcarbamoyloxy)isoquinolin-1-yl]pentadecyl]isoquinolin-5-yl] N,N-dimethylcarbamate;dihydrobromide
CID 173406385

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoroisoquinolin-1-yl)propan-1-amine?
The IUPAC name of 3-(5-fluoroisoquinolin-1-yl)propan-1-amine (CID 82576520) is 3-(5-fluoroisoquinolin-1-yl)propan-1-amine.
What is the SMILES notation for 3-(5-fluoroisoquinolin-1-yl)propan-1-amine?
The canonical SMILES for 3-(5-fluoroisoquinolin-1-yl)propan-1-amine is NCCCc1nccc2c(F)cccc12.
What is the InChIKey of 3-(5-fluoroisoquinolin-1-yl)propan-1-amine?
The InChIKey is CMCSHENQHKAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-11-4-1-3-10-9(11)6-8-15-12(10)5-2-7-14/h1,3-4,6,8H,2,5,7,14H2.
What are the key properties of 3-(5-fluoroisoquinolin-1-yl)propan-1-amine?
3-(5-fluoroisoquinolin-1-yl)propan-1-amine has a molecular weight of 204.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoroisoquinolin-1-yl)propan-1-amine is sourced from PubChem (CID 82576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).