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

C13H25NO — CID 124572600

IUPAC(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H25NO/c1-12(2)10-5-6-13(12,3)11(9-10)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11+,13-/m1/s1
InChIKeyWQKHKMBKOCINKG-NTZNESFSSA-N
MW211.35 g/mol
LogP2.44
Rot. Bonds4

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

(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 124572600) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID124572600
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOCCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H25NO/c1-12(2)10-5-6-13(12,3)11(9-10)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11+,13-/m1/s1
InChIKeyWQKHKMBKOCINKG-NTZNESFSSA-N
XLogP2.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 60662731
(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-cyclohexyloxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63828343
N-(3-butoxypropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115572582
(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-1-ol
CID 106841082
N'-methyl-N'-propan-2-yl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040590
N-(3-cyclopentylpropyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 106008535
N-hex-5-ynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 114158528
sulfuric acid;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethanethiol
CID 71439540
ethyl 3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 98076218

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 124572600) is (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is COCCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is WQKHKMBKOCINKG-NTZNESFSSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2)10-5-6-13(12,3)11(9-10)14-7-8-15-4/h10-11,14H,5-9H2,1-4H3/t10-,11+,13-/m1/s1.
What are the key properties of (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 211.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 124572600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).