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

C9H17N — CID 6454694

IUPAC(1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCC1(C)[C@H]2CC[C@H](N)[C@@H]1C2
InChIInChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyVFQYFRUGGATHGJ-FXQIFTODSA-N
MW139.24 g/mol
LogP1.77
Rot. Bonds

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

(1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (PubChem CID 6454694) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
PubChem CID6454694
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine
SMILESCC1(C)[C@H]2CC[C@H](N)[C@@H]1C2
InChIInChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1
InChIKeyVFQYFRUGGATHGJ-FXQIFTODSA-N
XLogP1.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine (CID 6454694) is (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is CC1(C)[C@H]2CC[C@H](N)[C@@H]1C2.
What is the InChIKey of (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is VFQYFRUGGATHGJ-FXQIFTODSA-N. The full InChI is InChI=1S/C9H17N/c1-9(2)6-3-4-8(10)7(9)5-6/h6-8H,3-5,10H2,1-2H3/t6-,7-,8-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine?
(1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine has a molecular weight of 139.24 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 6454694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).