7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol

C13H18FN3O — CID 90961053

IUPAC7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol
SMILESCN(C)Cc1c2cccc(N)c2c(O)n1CCF
InChIInChI=1S/C13H18FN3O/c1-16(2)8-11-9-4-3-5-10(15)12(9)13(18)17(11)7-6-14/h3-5,18H,6-8,15H2,1-2H3
InChIKeyYEGJHXLTWXPIPR-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.96
Rot. Bonds4

About 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol

7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol (PubChem CID 90961053) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol.

Molecular Properties

Compound Name7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol
PubChem CID90961053
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol
SMILESCN(C)Cc1c2cccc(N)c2c(O)n1CCF
InChIInChI=1S/C13H18FN3O/c1-16(2)8-11-9-4-3-5-10(15)12(9)13(18)17(11)7-6-14/h3-5,18H,6-8,15H2,1-2H3
InChIKeyYEGJHXLTWXPIPR-UHFFFAOYSA-N
XLogP1.96
TPSA54.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-3-hydrazono-1,3-dihydro-indol-2-one
CID 2386107
3-hydrazinylidene-1-(prop-2-en-1-yl)-2,3-dihydro-1H-indol-2-one
CID 767127
1-ethyl-3-(2-piperidinylidene)-1,3-dihydro-2H-indol-2-one
CID 878566
1-(3-Methylbut-2-enyl)-3-phenyldiazenylindol-2-ol
CID 145991509
3-hydrazinylidene-1-propyl-2,3-dihydro-1H-indol-2-one
CID 2384264
3-(3,3-Diamino-1,2-diazaprop-2-enylidene)-1-methylbenzo[d]azolin-2-one
CID 3101791
1-Allyl-3-(o-tolyl-hydrazono)-1,3-dihydro-indol-2-one
CID 3101771
1-methyl-1H-indole-2,3-dione 3-[N-(4-fluorophenyl)hydrazone]
CID 3778584
11-Methyl-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),2,4,6,8,10(17),12,14-octaen-12-ol
CID 159546729
3-Hydrazono-1-methyl-1,3-dihydro-indol-2-one
CID 600234
1-Ethyl-3-(pyrrolidin-2-ylidene)-2-indolinone
CID 615082
1-Methyl-1H-indol-2-ol
CID 2763659

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol?
The IUPAC name of 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol (CID 90961053) is 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol.
What is the SMILES notation for 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol?
The canonical SMILES for 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol is CN(C)Cc1c2cccc(N)c2c(O)n1CCF.
What is the InChIKey of 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol?
The InChIKey is YEGJHXLTWXPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-16(2)8-11-9-4-3-5-10(15)12(9)13(18)17(11)7-6-14/h3-5,18H,6-8,15H2,1-2H3.
What are the key properties of 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol?
7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol has a molecular weight of 251.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(dimethylamino)methyl]-2-(2-fluoroethyl)isoindol-1-ol is sourced from PubChem (CID 90961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).