3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H16N2O2 — CID 64835328

IUPAC3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(CN)cc3)C(=O)C21
InChIInChI=1S/C14H16N2O2/c1-14(2)10-11(14)13(18)16(12(10)17)9-5-3-8(7-15)4-6-9/h3-6,10-11H,7,15H2,1-2H3
InChIKeyAYXMRHAIDVRROC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.29
Rot. Bonds2

About 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835328) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835328
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(CN)cc3)C(=O)C21
InChIInChI=1S/C14H16N2O2/c1-14(2)10-11(14)13(18)16(12(10)17)9-5-3-8(7-15)4-6-9/h3-6,10-11H,7,15H2,1-2H3
InChIKeyAYXMRHAIDVRROC-UHFFFAOYSA-N
XLogP1.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.29
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

3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836679
3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836091
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837233
(5R)-3-[4-(aminomethyl)phenyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 124585523
3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64853203
6,6-dimethyl-3-[4-[1-(methylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834785
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
1-[4-(aminomethyl)phenyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 43437343
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835328) is 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccc(CN)cc3)C(=O)C21.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is AYXMRHAIDVRROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2)10-11(14)13(18)16(12(10)17)9-5-3-8(7-15)4-6-9/h3-6,10-11H,7,15H2,1-2H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 244.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).