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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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).