(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine

C12H23N — CID 130848992

IUPAC(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine
SMILESCCN[C@@H]1C[C@@H](C)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyWUJNZCBNWLAMHG-LMLFDSFASA-N
MW181.32 g/mol
LogP2.67
Rot. Bonds2

About (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine

(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine (PubChem CID 130848992) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine
PubChem CID130848992
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine
SMILESCCN[C@@H]1C[C@@H](C)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H23N/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1
InChIKeyWUJNZCBNWLAMHG-LMLFDSFASA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine with MolForge

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Related Compounds

(1S,4R,5S)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 131134241
(1S,2S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 102239210
trans-(1R,2R)-N-ethyl-2-methylcyclopentan-1-amine
CID 71351363
N-ethyl-2-methylcyclohexan-1-amine;hydrochloride
CID 50988234
methyl-[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-[(1S,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]borane
CID 10935472
3-chloro-N-ethyl-2,2-dimethylcyclobutan-1-amine
CID 114631905
3-(ethylamino)-2,2-dimethylcyclobutan-1-ol
CID 112633093
2-(ethylamino)cyclopropane-1-carboxylic acid
CID 117027588
2-ethoxy-N-ethyl-3,5-dimethylcyclohexan-1-amine
CID 64751781
N,1-diethyl-4-methylpyrrolidin-3-amine
CID 130635246
trans-(1S,3S)-N-ethyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutan-1-amine
CID 155296863
[(1R,2R,4S,5R)-4,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl] acetate
CID 91752707

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine?
The IUPAC name of (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine (CID 130848992) is (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine is CCN[C@@H]1C[C@@H](C)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine?
The InChIKey is WUJNZCBNWLAMHG-LMLFDSFASA-N. The full InChI is InChI=1S/C12H23N/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h8-11,13H,5-7H2,1-4H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine?
(1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine has a molecular weight of 181.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-N-ethyl-4,6,6-trimethylbicyclo[3.1.1]heptan-2-amine is sourced from PubChem (CID 130848992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).