2-[4-(aminomethylamino)butyl]isoindole-1,3-dione

C13H17N3O2 — CID 70994742

IUPAC2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
SMILESNCNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H17N3O2/c14-9-15-7-3-4-8-16-12(17)10-5-1-2-6-11(10)13(16)18/h1-2,5-6,15H,3-4,7-9,14H2
InChIKeyDXEHHKRADFQTRG-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.57
Rot. Bonds6

About 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione

2-[4-(aminomethylamino)butyl]isoindole-1,3-dione (PubChem CID 70994742) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
PubChem CID70994742
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[4-(aminomethylamino)butyl]isoindole-1,3-dione
SMILESNCNCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H17N3O2/c14-9-15-7-3-4-8-16-12(17)10-5-1-2-6-11(10)13(16)18/h1-2,5-6,15H,3-4,7-9,14H2
InChIKeyDXEHHKRADFQTRG-UHFFFAOYSA-N
XLogP0.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
2-[4-[4-(3-aminopropylamino)butylamino]butyl]benzo[de]isoquinoline-1,3-dione
CID 25198963
6,13-bis[4-(4-aminobutylamino)butyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 57386831
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
2-[5-(2-aminoethylamino)pentyl]benzo[de]isoquinoline-1,3-dione;dihydrochloride
CID 171357834
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844
1,3-dioxo-2-[5-(3-sulfosulfanylpropylamino)pentyl]isoindole
CID 568343
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-[4-(pentan-3-ylamino)butyl]isoindole-1,3-dione
CID 119158120
1-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]cyclopropane-1-carboxamide
CID 119783908

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione (CID 70994742) is 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione is NCNCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione?
The InChIKey is DXEHHKRADFQTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-9-15-7-3-4-8-16-12(17)10-5-1-2-6-11(10)13(16)18/h1-2,5-6,15H,3-4,7-9,14H2.
What are the key properties of 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione?
2-[4-(aminomethylamino)butyl]isoindole-1,3-dione has a molecular weight of 247.30 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethylamino)butyl]isoindole-1,3-dione is sourced from PubChem (CID 70994742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).