(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine

C11H21N — CID 164833516

IUPAC(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine
SMILESCCC1(CC)[C@@H]2CC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C11H21N/c1-3-11(4-2)9-6-5-8(7-9)10(11)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyTXYPWUSRLNFZOL-AEJSXWLSSA-N
MW167.30 g/mol
LogP2.55
Rot. Bonds2

About (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine

(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 164833516) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine
PubChem CID164833516
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine
SMILESCCC1(CC)[C@@H]2CC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C11H21N/c1-3-11(4-2)9-6-5-8(7-9)10(11)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyTXYPWUSRLNFZOL-AEJSXWLSSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,2R,3S,4S)-3-ethyl-3-methylbicyclo[2.2.1]heptan-2-amine
CID 164833686
(1R,2R,4S)-3-cyclopropyl-3-methylbicyclo[2.2.1]heptan-2-amine
CID 164833763
(1R,2R,4S)-3,3-dimethylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 164833462
(1R,2'R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,4'-cyclopentane]-1',2'-diol
CID 167144751
(1S,2'S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,4'-cyclopentane]-1',2'-diol
CID 170440355
(1S,2S,3'S,4R,4'S)-3',4'-dimethylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
CID 170439888
(2S,3R,3'S,4S)-3'-ethylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439902
(2R,4S)-spiro[bicyclo[2.2.1]heptane-3,2'-bicyclo[2.2.2]octane]-2-amine
CID 164833704
(1R,2R,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439838
(2S,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439916
(1S,1'R,2'R,4S)-7,7-dimethyl-2,3'-spirobi[bicyclo[2.2.1]heptane]-2'-amine
CID 164833769
(1S,2S,3R,3'S,4R)-3'-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
CID 164833383

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine (CID 164833516) is (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine is CCC1(CC)[C@@H]2CC[C@@H](C2)[C@@H]1N.
What is the InChIKey of (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is TXYPWUSRLNFZOL-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H21N/c1-3-11(4-2)9-6-5-8(7-9)10(11)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine?
(1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 167.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-3,3-diethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 164833516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).