3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline

C18H21ClN2 — CID 23604138

IUPAC3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline
SMILESCCN1Cc2cccc(CNc3ccc(C)c(Cl)c3)c2C1
InChIInChI=1S/C18H21ClN2/c1-3-21-11-15-6-4-5-14(17(15)12-21)10-20-16-8-7-13(2)18(19)9-16/h4-9,20H,3,10-12H2,1-2H3
InChIKeyRLNWTXKJIJNEDX-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.60
Rot. Bonds4

About 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline

3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline (PubChem CID 23604138) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline
PubChem CID23604138
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline
SMILESCCN1Cc2cccc(CNc3ccc(C)c(Cl)c3)c2C1
InChIInChI=1S/C18H21ClN2/c1-3-21-11-15-6-4-5-14(17(15)12-21)10-20-16-8-7-13(2)18(19)9-16/h4-9,20H,3,10-12H2,1-2H3
InChIKeyRLNWTXKJIJNEDX-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline (CID 23604138) is 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline is CCN1Cc2cccc(CNc3ccc(C)c(Cl)c3)c2C1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline?
The InChIKey is RLNWTXKJIJNEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c1-3-21-11-15-6-4-5-14(17(15)12-21)10-20-16-8-7-13(2)18(19)9-16/h4-9,20H,3,10-12H2,1-2H3.
What are the key properties of 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline?
3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline has a molecular weight of 300.83 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethyl-1,3-dihydroisoindol-4-yl)methyl]-4-methylaniline is sourced from PubChem (CID 23604138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).