4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one

C13H16N2O — CID 105470065

IUPAC4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCc1cccc(N2C(=O)C3CC3C2CN)c1
InChIInChI=1S/C13H16N2O/c1-8-3-2-4-9(5-8)15-12(7-14)10-6-11(10)13(15)16/h2-5,10-12H,6-7,14H2,1H3
InChIKeyDNFNIMGNVUBHKY-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.31
Rot. Bonds2

About 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one

4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 105470065) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID105470065
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCc1cccc(N2C(=O)C3CC3C2CN)c1
InChIInChI=1S/C13H16N2O/c1-8-3-2-4-9(5-8)15-12(7-14)10-6-11(10)13(15)16/h2-5,10-12H,6-7,14H2,1H3
InChIKeyDNFNIMGNVUBHKY-UHFFFAOYSA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 105470065) is 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one is Cc1cccc(N2C(=O)C3CC3C2CN)c1.
What is the InChIKey of 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is DNFNIMGNVUBHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-8-3-2-4-9(5-8)15-12(7-14)10-6-11(10)13(15)16/h2-5,10-12H,6-7,14H2,1H3.
What are the key properties of 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one?
4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 216.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-(3-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 105470065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).