(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine

C12H21N — CID 166958935

IUPAC(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine
SMILESCCN[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21N/c1-4-13-12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-13H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyGMRUDDXIYFEOED-IRCOFANPSA-N
MW179.31 g/mol
LogP2.44
Rot. Bonds3

About (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine

(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine (PubChem CID 166958935) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine.

Molecular Properties

Compound Name(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine
PubChem CID166958935
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine
SMILESCCN[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21N/c1-4-13-12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-13H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1
InChIKeyGMRUDDXIYFEOED-IRCOFANPSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine?
The IUPAC name of (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine (CID 166958935) is (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine.
What is the SMILES notation for (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine?
The canonical SMILES for (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine is CCN[C@H]1[C@H](C(C)C)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine?
The InChIKey is GMRUDDXIYFEOED-IRCOFANPSA-N. The full InChI is InChI=1S/C12H21N/c1-4-13-12-10-6-5-9(7-10)11(12)8(2)3/h5-6,8-13H,4,7H2,1-3H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine?
(1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine has a molecular weight of 179.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-N-ethyl-3-propan-2-ylbicyclo[2.2.1]hept-5-en-2-amine is sourced from PubChem (CID 166958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).