2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

C17H23N3O2 — CID 164916956

IUPAC2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESNCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N3O2/c18-12-13-6-5-10-19(13)9-3-4-11-20-16(21)14-7-1-2-8-15(14)17(20)22/h1-2,7-8,13H,3-6,9-12,18H2
InChIKeyKKCIWLBQRUCJAW-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.49
Rot. Bonds6

About 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione

2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 164916956) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
PubChem CID164916956
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
SMILESNCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H23N3O2/c18-12-13-6-5-10-19(13)9-3-4-11-20-16(21)14-7-1-2-8-15(14)17(20)22/h1-2,7-8,13H,3-6,9-12,18H2
InChIKeyKKCIWLBQRUCJAW-UHFFFAOYSA-N
XLogP1.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
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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Related Compounds

2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
2-[2-[(2R)-2-benzylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 95568169
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 119926222
methyl 2-[(2R)-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-2-yl]acetate
CID 124613957
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[2-(aminomethyl)-3-methylpiperidin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 119926221
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 66261613
2-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119468460
2-[3-(9-borabicyclo[3.3.1]nonan-9-yl)propyl]isoindole-1,3-dione
CID 155588874
(1-nonylpyrrolidin-2-yl)methanamine
CID 19780174

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione (CID 164916956) is 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is NCC1CCCN1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is KKCIWLBQRUCJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-12-13-6-5-10-19(13)9-3-4-11-20-16(21)14-7-1-2-8-15(14)17(20)22/h1-2,7-8,13H,3-6,9-12,18H2.
What are the key properties of 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 301.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 164916956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).