2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H18N2O2 — CID 60877631

IUPAC2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C15H18N2O2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h5-8,12-13H,1-4,9,16H2
InChIKeyBSDWKQFKBASMBA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.94
Rot. Bonds2

About 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 60877631) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID60877631
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESNc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C15H18N2O2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h5-8,12-13H,1-4,9,16H2
InChIKeyBSDWKQFKBASMBA-UHFFFAOYSA-N
XLogP1.94
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-aminoethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980075
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
2-[(4-amino-2-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512373
(3aS,7aR)-2-[[4-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7640183
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
2-[(2-amino-4-chlorophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512394
3-[(4-aminophenyl)methyl]-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 82148999
2-[(2-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114332817
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
N-(4-aminophenyl)-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)acetamide
CID 114512324
3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 65489723
4-[(4-aminophenyl)methyl]morpholine-3,5-dione
CID 61328345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 60877631) is 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Nc1ccc(CN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BSDWKQFKBASMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(17)19/h5-8,12-13H,1-4,9,16H2.
What are the key properties of 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 60877631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).