2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine

C16H17ClN2O — CID 43370124

IUPAC2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine
SMILESCOc1cc(Cl)c(C)cc1N1Cc2cccc(N)c2C1
InChIInChI=1S/C16H17ClN2O/c1-10-6-15(16(20-2)7-13(10)17)19-8-11-4-3-5-14(18)12(11)9-19/h3-7H,8-9,18H2,1-2H3
InChIKeyMVBWTKNDCSIBSN-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.76
Rot. Bonds2

About 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine

2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine (PubChem CID 43370124) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine
PubChem CID43370124
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine
SMILESCOc1cc(Cl)c(C)cc1N1Cc2cccc(N)c2C1
InChIInChI=1S/C16H17ClN2O/c1-10-6-15(16(20-2)7-13(10)17)19-8-11-4-3-5-14(18)12(11)9-19/h3-7H,8-9,18H2,1-2H3
InChIKeyMVBWTKNDCSIBSN-UHFFFAOYSA-N
XLogP3.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine (CID 43370124) is 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine is COc1cc(Cl)c(C)cc1N1Cc2cccc(N)c2C1.
What is the InChIKey of 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine?
The InChIKey is MVBWTKNDCSIBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-6-15(16(20-2)7-13(10)17)19-8-11-4-3-5-14(18)12(11)9-19/h3-7H,8-9,18H2,1-2H3.
What are the key properties of 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine?
2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine has a molecular weight of 288.78 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methoxy-5-methylphenyl)-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 43370124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).