2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine

C16H21N — CID 45098007

IUPAC2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine
SMILESCc1ccc(C2=CCC3CCCC2C3N)cc1
InChIInChI=1S/C16H21N/c1-11-5-7-12(8-6-11)14-10-9-13-3-2-4-15(14)16(13)17/h5-8,10,13,15-16H,2-4,9,17H2,1H3
InChIKeyCAYSSIAGYDWQBM-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.53
Rot. Bonds1

About 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine

2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine (PubChem CID 45098007) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine.

Molecular Properties

Compound Name2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine
PubChem CID45098007
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine
SMILESCc1ccc(C2=CCC3CCCC2C3N)cc1
InChIInChI=1S/C16H21N/c1-11-5-7-12(8-6-11)14-10-9-13-3-2-4-15(14)16(13)17/h5-8,10,13,15-16H,2-4,9,17H2,1H3
InChIKeyCAYSSIAGYDWQBM-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine?
The IUPAC name of 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine (CID 45098007) is 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine.
What is the SMILES notation for 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine?
The canonical SMILES for 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine is Cc1ccc(C2=CCC3CCCC2C3N)cc1.
What is the InChIKey of 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine?
The InChIKey is CAYSSIAGYDWQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-11-5-7-12(8-6-11)14-10-9-13-3-2-4-15(14)16(13)17/h5-8,10,13,15-16H,2-4,9,17H2,1H3.
What are the key properties of 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine?
2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine has a molecular weight of 227.35 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)bicyclo[3.3.1]non-2-en-9-amine is sourced from PubChem (CID 45098007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).