[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

C19H23ClN2O2 — CID 110449742

IUPAC[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1ccc(OCCN2Cc3c(ccc(Cl)c3C)C2CN)cc1
InChIInChI=1S/C19H23ClN2O2/c1-13-17-12-22(19(11-21)16(17)7-8-18(13)20)9-10-24-15-5-3-14(23-2)4-6-15/h3-8,19H,9-12,21H2,1-2H3
InChIKeyGTUNXYWWRVJEAC-UHFFFAOYSA-N
MW346.86 g/mol
LogP3.55
Rot. Bonds6

About [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine

[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110449742) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110449742
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCOc1ccc(OCCN2Cc3c(ccc(Cl)c3C)C2CN)cc1
InChIInChI=1S/C19H23ClN2O2/c1-13-17-12-22(19(11-21)16(17)7-8-18(13)20)9-10-24-15-5-3-14(23-2)4-6-15/h3-8,19H,9-12,21H2,1-2H3
InChIKeyGTUNXYWWRVJEAC-UHFFFAOYSA-N
XLogP3.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (CID 110449742) is [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is COc1ccc(OCCN2Cc3c(ccc(Cl)c3C)C2CN)cc1.
What is the InChIKey of [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is GTUNXYWWRVJEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-13-17-12-22(19(11-21)16(17)7-8-18(13)20)9-10-24-15-5-3-14(23-2)4-6-15/h3-8,19H,9-12,21H2,1-2H3.
What are the key properties of [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
[5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 346.86 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(4-methoxyphenoxy)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110449742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).