(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine

C12H17FN2O — CID 82544863

IUPAC(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCN1Cc2c(OC)ccc(F)c2C1CN
InChIInChI=1S/C12H17FN2O/c1-3-15-7-8-11(16-2)5-4-9(13)12(8)10(15)6-14/h4-5,10H,3,6-7,14H2,1-2H3
InChIKeyOBPTWFSEUGHVDW-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.67
Rot. Bonds3

About (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine

(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 82544863) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID82544863
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCN1Cc2c(OC)ccc(F)c2C1CN
InChIInChI=1S/C12H17FN2O/c1-3-15-7-8-11(16-2)5-4-9(13)12(8)10(15)6-14/h4-5,10H,3,6-7,14H2,1-2H3
InChIKeyOBPTWFSEUGHVDW-UHFFFAOYSA-N
XLogP1.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-fluoro-4-methoxy-2-(2-methylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82544857
(2-ethyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545658
4-[[1-(aminomethyl)-7-chloro-4-methoxy-1,3-dihydroisoindol-2-yl]methyl]-N,N-dimethylaniline
CID 110449902
[4-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545594
(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82545401
6-fluoro-9-methoxy-3-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888350
(7-chloro-2-cyclohexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544538
1-(8-fluoro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine;hydrochloride
CID 3048231
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
(2-butyl-5,6,7-trimethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544371
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine (CID 82544863) is (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine is CCN1Cc2c(OC)ccc(F)c2C1CN.
What is the InChIKey of (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is OBPTWFSEUGHVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-15-7-8-11(16-2)5-4-9(13)12(8)10(15)6-14/h4-5,10H,3,6-7,14H2,1-2H3.
What are the key properties of (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
(2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 224.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-fluoro-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 82544863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).