[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine

C14H21FN2O — CID 82544857

IUPAC[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1ccc(F)c2c1CN(CC(C)C)C2CN
InChIInChI=1S/C14H21FN2O/c1-9(2)7-17-8-10-13(18-3)5-4-11(15)14(10)12(17)6-16/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyNGUXSNLLLDPTIT-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.31
Rot. Bonds4

About [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine

[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82544857) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82544857
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1ccc(F)c2c1CN(CC(C)C)C2CN
InChIInChI=1S/C14H21FN2O/c1-9(2)7-17-8-10-13(18-3)5-4-11(15)14(10)12(17)6-16/h4-5,9,12H,6-8,16H2,1-3H3
InChIKeyNGUXSNLLLDPTIT-UHFFFAOYSA-N
XLogP2.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 82544857) is [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine is COc1ccc(F)c2c1CN(CC(C)C)C2CN.
What is the InChIKey of [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is NGUXSNLLLDPTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-9(2)7-17-8-10-13(18-3)5-4-11(15)14(10)12(17)6-16/h4-5,9,12H,6-8,16H2,1-3H3.
What are the key properties of [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine?
[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 252.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82544857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).