(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C12H23N — CID 101269305

IUPAC(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCN[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10,13H,5-8H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeyMXTFOPRRJZPMRN-HOSYDEDBSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds2

About (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 101269305) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID101269305
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCCN[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10,13H,5-8H2,1-4H3/t9-,10+,12+/m0/s1
InChIKeyMXTFOPRRJZPMRN-HOSYDEDBSA-N
XLogP2.81
TPSA12.03 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 ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2R,4R)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 124572596
(1S,4S)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 55268656
N-(2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103460678
(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
CID 98119738
(1S)-N-but-2-ynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103905893
2-methyl-1-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-ol
CID 103894846
(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 124572600
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-1-ol
CID 106841082
N-(3-butoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115572582
N,N-diethyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]acetamide
CID 112683498
N-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetamide
CID 103951928
N-(3-methoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 60662731

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 101269305) is (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CCN[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is MXTFOPRRJZPMRN-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H23N/c1-5-13-10-8-9-6-7-12(10,4)11(9,2)3/h9-10,13H,5-8H2,1-4H3/t9-,10+,12+/m0/s1.
What are the key properties of (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 181.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 101269305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).