2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione

C16H13BrN2O2 — CID 79689854

IUPAC2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
SMILESNCc1ccc(CN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C16H13BrN2O2/c17-12-5-6-13-14(7-12)16(21)19(15(13)20)9-11-3-1-10(8-18)2-4-11/h1-7H,8-9,18H2
InChIKeyXHXHXXJORHIRST-UHFFFAOYSA-N
MW345.20 g/mol
LogP2.70
Rot. Bonds3

About 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione

2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione (PubChem CID 79689854) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
PubChem CID79689854
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
SMILESNCc1ccc(CN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C16H13BrN2O2/c17-12-5-6-13-14(7-12)16(21)19(15(13)20)9-11-3-1-10(8-18)2-4-11/h1-7H,8-9,18H2
InChIKeyXHXHXXJORHIRST-UHFFFAOYSA-N
XLogP2.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 52.70
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

2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
2-[(4-amino-2-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674615
2-[(3-amino-2-fluorophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 107347785
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 61017162
2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 151131845
5-bromo-2-[(4,6-dichloro-3-pyridinyl)methyl]isoindole-1,3-dione
CID 106674780
2-[(3-bromophenyl)methyl]-5,6-difluoroisoindole-1,3-dione
CID 60774167
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
2-[(4-bromophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103430526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione (CID 79689854) is 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione is NCc1ccc(CN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione?
The InChIKey is XHXHXXJORHIRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-12-5-6-13-14(7-12)16(21)19(15(13)20)9-11-3-1-10(8-18)2-4-11/h1-7H,8-9,18H2.
What are the key properties of 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione?
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione has a molecular weight of 345.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione is sourced from PubChem (CID 79689854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).