(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine

C12H23N — CID 58974255

IUPAC(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine
SMILESCCC[C@H]1C[C@@H]2C[C@H](C1N)C2(C)C
InChIInChI=1S/C12H23N/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h8-11H,4-7,13H2,1-3H3/t8-,9+,10+,11?/m0/s1
InChIKeyAYESXDOYOQWKSR-JSBCTHHUSA-N
MW181.32 g/mol
LogP2.80
Rot. Bonds2

About (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine

(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine (PubChem CID 58974255) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine
PubChem CID58974255
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine
SMILESCCC[C@H]1C[C@@H]2C[C@H](C1N)C2(C)C
InChIInChI=1S/C12H23N/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h8-11H,4-7,13H2,1-3H3/t8-,9+,10+,11?/m0/s1
InChIKeyAYESXDOYOQWKSR-JSBCTHHUSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(1S,2S,3S,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
CID 15450538
[(1R,2R,3R,5R)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]methanol;hydrochloride
CID 67232742
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 70301625
2-(2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethyl benzoate
CID 70301627
(1S,2S,3R,5S)-3-propylbicyclo[3.1.0]hexan-2-amine
CID 55284909
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
ethyl (2S,3S,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 69033278
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
(1S,2S,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232659
(1R,2R,3R,5S)-2-amino-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 102130555
methyl 2-[4-[(1R,2R,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enoxy]acetate
CID 90692095
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine (CID 58974255) is (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine is CCC[C@H]1C[C@@H]2C[C@H](C1N)C2(C)C.
What is the InChIKey of (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is AYESXDOYOQWKSR-JSBCTHHUSA-N. The full InChI is InChI=1S/C12H23N/c1-4-5-8-6-9-7-10(11(8)13)12(9,2)3/h8-11H,4-7,13H2,1-3H3/t8-,9+,10+,11?/m0/s1.
What are the key properties of (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine?
(1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine has a molecular weight of 181.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-6,6-dimethyl-3-propylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 58974255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).