2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione

C19H20ClN3O2 — CID 70840125

IUPAC2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione
SMILESNCCCCCNc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H20ClN3O2/c20-13-4-9-16-17(12-13)19(25)23(18(16)24)15-7-5-14(6-8-15)22-11-3-1-2-10-21/h4-9,12,22H,1-3,10-11,21H2
InChIKeyXTRRYRLVBQTQCM-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione

2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione (PubChem CID 70840125) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione
PubChem CID70840125
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione
SMILESNCCCCCNc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H20ClN3O2/c20-13-4-9-16-17(12-13)19(25)23(18(16)24)15-7-5-14(6-8-15)22-11-3-1-2-10-21/h4-9,12,22H,1-3,10-11,21H2
InChIKeyXTRRYRLVBQTQCM-UHFFFAOYSA-N
XLogP3.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione?
The IUPAC name of 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione (CID 70840125) is 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione is NCCCCCNc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione?
The InChIKey is XTRRYRLVBQTQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-13-4-9-16-17(12-13)19(25)23(18(16)24)15-7-5-14(6-8-15)22-11-3-1-2-10-21/h4-9,12,22H,1-3,10-11,21H2.
What are the key properties of 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione?
2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione has a molecular weight of 357.84 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopentylamino)phenyl]-5-chloroisoindole-1,3-dione is sourced from PubChem (CID 70840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).