2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione

C20H22N2O2 — CID 139959294

IUPAC2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCNCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H22N2O2/c1-2-3-12-21-13-15-8-10-16(11-9-15)14-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,21H,2-3,12-14H2,1H3
InChIKeyFDLDWMVFFSDSJX-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.37
Rot. Bonds7

About 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione

2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959294) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
PubChem CID139959294
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione
SMILESCCCCNCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H22N2O2/c1-2-3-12-21-13-15-8-10-16(11-9-15)14-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,21H,2-3,12-14H2,1H3
InChIKeyFDLDWMVFFSDSJX-UHFFFAOYSA-N
XLogP3.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
azane;N-benzylbutan-1-amine
CID 175388745
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butan-1-amine
CID 112722208
2-[[3-(pentylsulfanylmethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959247
N-(2,6-diethylphenyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 31820336
2-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione (CID 139959294) is 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione is CCCCNCc1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is FDLDWMVFFSDSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-3-12-21-13-15-8-10-16(11-9-15)14-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,21H,2-3,12-14H2,1H3.
What are the key properties of 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 322.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(butylaminomethyl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).