[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

C17H26FN3 — CID 82545586

IUPAC[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cccc(F)c2CN1CCCCN1CCCC1
InChIInChI=1S/C17H26FN3/c18-16-7-5-6-14-15(16)13-21(17(14)12-19)11-4-3-10-20-8-1-2-9-20/h5-7,17H,1-4,8-13,19H2
InChIKeyPULJBQQBAQYHMW-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.52
Rot. Bonds6

About [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine

[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545586) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545586
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2cccc(F)c2CN1CCCCN1CCCC1
InChIInChI=1S/C17H26FN3/c18-16-7-5-6-14-15(16)13-21(17(14)12-19)11-4-3-10-20-8-1-2-9-20/h5-7,17H,1-4,8-13,19H2
InChIKeyPULJBQQBAQYHMW-UHFFFAOYSA-N
XLogP2.52
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545658
[4-fluoro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545606
[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545752
[4-fluoro-2-[(1-methylimidazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545621
(2-cycloheptyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545619
(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82545401
(4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545739
[2-[(2-fluorophenyl)methyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
CID 82545690
(2-butan-2-yl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545651
(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 110450218
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
[2-[(2-fluorophenyl)methyl]-1,3-dihydrobenzo[e]isoindol-3-yl]methanamine
CID 110449747

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82545586) is [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2cccc(F)c2CN1CCCCN1CCCC1.
What is the InChIKey of [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is PULJBQQBAQYHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3/c18-16-7-5-6-14-15(16)13-21(17(14)12-19)11-4-3-10-20-8-1-2-9-20/h5-7,17H,1-4,8-13,19H2.
What are the key properties of [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine?
[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 291.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).