(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine

C14H25N — CID 59574558

IUPAC(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine
SMILESCC1=CC[C@H]2C(NC(C)(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C14H25N/c1-9-7-8-10-12(15-13(2,3)4)11(9)14(10,5)6/h7,10-12,15H,8H2,1-6H3/t10-,11+,12?/m0/s1
InChIKeyMASFKHQPXOQQSF-WIKAKEFZSA-N
MW207.36 g/mol
LogP3.37
Rot. Bonds1

About (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine

(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine (PubChem CID 59574558) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine.

Molecular Properties

Compound Name(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine
PubChem CID59574558
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine
SMILESCC1=CC[C@H]2C(NC(C)(C)C)[C@@H]1C2(C)C
InChIInChI=1S/C14H25N/c1-9-7-8-10-12(15-13(2,3)4)11(9)14(10,5)6/h7,10-12,15H,8H2,1-6H3/t10-,11+,12?/m0/s1
InChIKeyMASFKHQPXOQQSF-WIKAKEFZSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine?
The IUPAC name of (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine (CID 59574558) is (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine.
What is the SMILES notation for (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine?
The canonical SMILES for (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine is CC1=CC[C@H]2C(NC(C)(C)C)[C@@H]1C2(C)C.
What is the InChIKey of (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine?
The InChIKey is MASFKHQPXOQQSF-WIKAKEFZSA-N. The full InChI is InChI=1S/C14H25N/c1-9-7-8-10-12(15-13(2,3)4)11(9)14(10,5)6/h7,10-12,15H,8H2,1-6H3/t10-,11+,12?/m0/s1.
What are the key properties of (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine?
(1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine has a molecular weight of 207.36 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-tert-butyl-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-amine is sourced from PubChem (CID 59574558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).