1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione

C17H22N2O2 — CID 154588761

IUPAC1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione
SMILESCC(C)NCc1ccc(CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-13(2)18-12-15-7-5-14(6-8-15)4-3-11-19-16(20)9-10-17(19)21/h5-10,13,18H,3-4,11-12H2,1-2H3
InChIKeyVJEXENZJZPUASJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.04
Rot. Bonds7

About 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione

1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione (PubChem CID 154588761) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione
PubChem CID154588761
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione
SMILESCC(C)NCc1ccc(CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C17H22N2O2/c1-13(2)18-12-15-7-5-14(6-8-15)4-3-11-19-16(20)9-10-17(19)21/h5-10,13,18H,3-4,11-12H2,1-2H3
InChIKeyVJEXENZJZPUASJ-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-butylphenyl)phenyl]methyl]propan-2-amine
CID 63424967
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
1-[4-[(propan-2-ylamino)methyl]phenyl]piperidine-2,6-dione
CID 106913349
1-butylpyrrole-2,5-dione;silane
CID 160820729
N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
CID 142585436
N-[(4-cyclopropylphenyl)methyl]propan-2-amine
CID 62491335
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
1-[6-[2-(tert-butylamino)ethyl-[2-(propan-2-ylamino)ethyl]amino]hexyl]pyrrole-2,5-dione
CID 168747568
1-[3-(2-hydroxyethyl)-5-(propan-2-ylamino)-3-[2-(propan-2-ylamino)ethyl]pentyl]pyrrole-2,5-dione
CID 168747549
5-(2,5-dioxopyrrol-1-yl)-2-methylpentanoic acid
CID 104683053
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione (CID 154588761) is 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione is CC(C)NCc1ccc(CCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione?
The InChIKey is VJEXENZJZPUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13(2)18-12-15-7-5-14(6-8-15)4-3-11-19-16(20)9-10-17(19)21/h5-10,13,18H,3-4,11-12H2,1-2H3.
What are the key properties of 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione?
1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(propan-2-ylamino)methyl]phenyl]propyl]pyrrole-2,5-dione is sourced from PubChem (CID 154588761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).