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

C18H20ClFN2 — CID 110449729

IUPAC[5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1c(Cl)ccc2c1CN(CCc1ccc(F)cc1)C2CN
InChIInChI=1S/C18H20ClFN2/c1-12-16-11-22(9-8-13-2-4-14(20)5-3-13)18(10-21)15(16)6-7-17(12)19/h2-7,18H,8-11,21H2,1H3
InChIKeyHUVWVRLLECGFLY-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.85
Rot. Bonds4

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

[5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110449729) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110449729
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name[5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1c(Cl)ccc2c1CN(CCc1ccc(F)cc1)C2CN
InChIInChI=1S/C18H20ClFN2/c1-12-16-11-22(9-8-13-2-4-14(20)5-3-13)18(10-21)15(16)6-7-17(12)19/h2-7,18H,8-11,21H2,1H3
InChIKeyHUVWVRLLECGFLY-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine (CID 110449729) is [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is Cc1c(Cl)ccc2c1CN(CCc1ccc(F)cc1)C2CN.
What is the InChIKey of [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is HUVWVRLLECGFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2/c1-12-16-11-22(9-8-13-2-4-14(20)5-3-13)18(10-21)15(16)6-7-17(12)19/h2-7,18H,8-11,21H2,1H3.
What are the key properties of [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine?
[5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 318.82 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(4-fluorophenyl)ethyl]-4-methyl-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110449729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).