(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine

C13H25N — CID 129102229

IUPAC(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCCCC[C@@]1(N)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H25N/c1-4-5-7-13(14)8-6-10-9-11(13)12(10,2)3/h10-11H,4-9,14H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeySGBIUTHGXDGYAY-DMDPSCGWSA-N
MW195.35 g/mol
LogP3.33
Rot. Bonds3

About (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine

(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (PubChem CID 129102229) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
PubChem CID129102229
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCCCC[C@@]1(N)CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H25N/c1-4-5-7-13(14)8-6-10-9-11(13)12(10,2)3/h10-11H,4-9,14H2,1-3H3/t10-,11+,13+/m0/s1
InChIKeySGBIUTHGXDGYAY-DMDPSCGWSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (CID 129102229) is (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is CCCC[C@@]1(N)CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is SGBIUTHGXDGYAY-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H25N/c1-4-5-7-13(14)8-6-10-9-11(13)12(10,2)3/h10-11H,4-9,14H2,1-3H3/t10-,11+,13+/m0/s1.
What are the key properties of (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
(1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine has a molecular weight of 195.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-butyl-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 129102229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).