2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine

C17H20N2 — CID 117006217

IUPAC2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine
SMILESCNc1ccc2c(c1)CN(c1ccc(C)c(C)c1)C2
InChIInChI=1S/C17H20N2/c1-12-4-7-17(8-13(12)2)19-10-14-5-6-16(18-3)9-15(14)11-19/h4-9,18H,10-11H2,1-3H3
InChIKeyDDBJWKHKHYRASZ-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.87
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine

2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine (PubChem CID 117006217) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine
PubChem CID117006217
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine
SMILESCNc1ccc2c(c1)CN(c1ccc(C)c(C)c1)C2
InChIInChI=1S/C17H20N2/c1-12-4-7-17(8-13(12)2)19-10-14-5-6-16(18-3)9-15(14)11-19/h4-9,18H,10-11H2,1-3H3
InChIKeyDDBJWKHKHYRASZ-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine (CID 117006217) is 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine is CNc1ccc2c(c1)CN(c1ccc(C)c(C)c1)C2.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine?
The InChIKey is DDBJWKHKHYRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-12-4-7-17(8-13(12)2)19-10-14-5-6-16(18-3)9-15(14)11-19/h4-9,18H,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine?
2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine has a molecular weight of 252.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-methyl-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 117006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).