2-[(4-aminophenyl)methyl]-3H-isoindol-1-one

C15H14N2O — CID 171099750

IUPAC2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H14N2O/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10,16H2
InChIKeyMDUDAUZMXCZHGV-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.42
Rot. Bonds2

About 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one

2-[(4-aminophenyl)methyl]-3H-isoindol-1-one (PubChem CID 171099750) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
PubChem CID171099750
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(CN2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H14N2O/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10,16H2
InChIKeyMDUDAUZMXCZHGV-UHFFFAOYSA-N
XLogP2.42
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246
2-(2H-benzotriazol-5-ylmethyl)-3H-isoindol-1-one
CID 176907257
(2-aminophenyl)imino-[4-[(3-oxo-1H-isoindol-2-yl)methyl]benzoyl]iminoazanium
CID 175242276
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
2-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3H-isoindol-1-one
CID 141174285
2-[(5-bromo-2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 66608189
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
2-[(2,6-dichloropyrimidin-4-yl)methyl]-3H-isoindol-1-one
CID 137409510
2-[(3-oxo-1H-isoindol-2-yl)methyl]benzoic acid
CID 43625924
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
4-amino-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 82165770

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one (CID 171099750) is 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one is Nc1ccc(CN2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one?
The InChIKey is MDUDAUZMXCZHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O/c16-13-7-5-11(6-8-13)9-17-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10,16H2.
What are the key properties of 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one?
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one has a molecular weight of 238.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 171099750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).