2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine

C16H17ClN2 — CID 176943908

IUPAC2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine
SMILESCc1cc(Cl)c(N)c2c1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H17ClN2/c1-11-7-15(17)16(18)14-10-19(9-13(11)14)8-12-5-3-2-4-6-12/h2-7H,8-10,18H2,1H3
InChIKeyBWXXGKCQTQZILF-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.75
Rot. Bonds2

About 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine

2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine (PubChem CID 176943908) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine
PubChem CID176943908
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine
SMILESCc1cc(Cl)c(N)c2c1CN(Cc1ccccc1)C2
InChIInChI=1S/C16H17ClN2/c1-11-7-15(17)16(18)14-10-19(9-13(11)14)8-12-5-3-2-4-6-12/h2-7H,8-10,18H2,1H3
InChIKeyBWXXGKCQTQZILF-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine (CID 176943908) is 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine is Cc1cc(Cl)c(N)c2c1CN(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine?
The InChIKey is BWXXGKCQTQZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-11-7-15(17)16(18)14-10-19(9-13(11)14)8-12-5-3-2-4-6-12/h2-7H,8-10,18H2,1H3.
What are the key properties of 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine?
2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine has a molecular weight of 272.78 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 176943908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).