[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine

C17H18Cl2N2 — CID 110450009

IUPAC[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2c(Cl)ccc(Cl)c2CN1CCc1ccccc1
InChIInChI=1S/C17H18Cl2N2/c18-14-6-7-15(19)17-13(14)11-21(16(17)10-20)9-8-12-4-2-1-3-5-12/h1-7,16H,8-11,20H2
InChIKeyPXLKLOVBINQOOZ-UHFFFAOYSA-N
MW321.25 g/mol
LogP4.05
Rot. Bonds4

About [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine

[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450009) has the molecular formula C17H18Cl2N2 and a molecular weight of 321.25 g/mol. Its IUPAC name is [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450009
Molecular FormulaC17H18Cl2N2
Molecular Weight321.25 g/mol
Exact Mass320.08
IUPAC Name[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
SMILESNCC1c2c(Cl)ccc(Cl)c2CN1CCc1ccccc1
InChIInChI=1S/C17H18Cl2N2/c18-14-6-7-15(19)17-13(14)11-21(16(17)10-20)9-8-12-4-2-1-3-5-12/h1-7,16H,8-11,20H2
InChIKeyPXLKLOVBINQOOZ-UHFFFAOYSA-N
XLogP4.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine (CID 110450009) is [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine is NCC1c2c(Cl)ccc(Cl)c2CN1CCc1ccccc1.
What is the InChIKey of [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is PXLKLOVBINQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2/c18-14-6-7-15(19)17-13(14)11-21(16(17)10-20)9-8-12-4-2-1-3-5-12/h1-7,16H,8-11,20H2.
What are the key properties of [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine?
[4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 321.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-dichloro-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).