3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C16H20N2O2 — CID 64836091

IUPAC3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(c1ccc(CN)cc1)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H20N2O2/c1-9(11-6-4-10(8-17)5-7-11)18-14(19)12-13(15(18)20)16(12,2)3/h4-7,9,12-13H,8,17H2,1-3H3
InChIKeyIJGSMSBWLOMKAY-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.85
Rot. Bonds3

About 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64836091) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64836091
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(c1ccc(CN)cc1)N1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H20N2O2/c1-9(11-6-4-10(8-17)5-7-11)18-14(19)12-13(15(18)20)16(12,2)3/h4-7,9,12-13H,8,17H2,1-3H3
InChIKeyIJGSMSBWLOMKAY-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.85
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-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64836091) is 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(c1ccc(CN)cc1)N1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IJGSMSBWLOMKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9(11-6-4-10(8-17)5-7-11)18-14(19)12-13(15(18)20)16(12,2)3/h4-7,9,12-13H,8,17H2,1-3H3.
What are the key properties of 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 272.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(aminomethyl)phenyl]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64836091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).