[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine

C13H18N2 — CID 105454790

IUPAC[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
SMILESCc1ccc(N2CC3CC3C2CN)cc1
InChIInChI=1S/C13H18N2/c1-9-2-4-11(5-3-9)15-8-10-6-12(10)13(15)7-14/h2-5,10,12-13H,6-8,14H2,1H3
InChIKeyDABHTJLLVGEDCD-UHFFFAOYSA-N
MW202.30 g/mol
LogP1.78
Rot. Bonds2

About [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine

[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine (PubChem CID 105454790) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
PubChem CID105454790
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine
SMILESCc1ccc(N2CC3CC3C2CN)cc1
InChIInChI=1S/C13H18N2/c1-9-2-4-11(5-3-9)15-8-10-6-12(10)13(15)7-14/h2-5,10,12-13H,6-8,14H2,1H3
InChIKeyDABHTJLLVGEDCD-UHFFFAOYSA-N
XLogP1.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine?
The IUPAC name of [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine (CID 105454790) is [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine.
What is the SMILES notation for [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine?
The canonical SMILES for [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine is Cc1ccc(N2CC3CC3C2CN)cc1.
What is the InChIKey of [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine?
The InChIKey is DABHTJLLVGEDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-9-2-4-11(5-3-9)15-8-10-6-12(10)13(15)7-14/h2-5,10,12-13H,6-8,14H2,1H3.
What are the key properties of [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine?
[3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine has a molecular weight of 202.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexan-2-yl]methanamine is sourced from PubChem (CID 105454790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).