(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine

C13H25N — CID 168776225

IUPAC(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
SMILESCC(C)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C13H25N/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12,14H,6-7H2,1-5H3/t9-,10+,11-,12-/m0/s1
InChIKeyDWYAAEFCRQCUHL-USZNOCQGSA-N
MW195.35 g/mol
LogP3.06
Rot. Bonds2

About (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine

(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine (PubChem CID 168776225) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
PubChem CID168776225
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
SMILESCC(C)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C13H25N/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12,14H,6-7H2,1-5H3/t9-,10+,11-,12-/m0/s1
InChIKeyDWYAAEFCRQCUHL-USZNOCQGSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

(-)-Isopinocampheylamine
CID 11744832
(+)-Isopinocampheylamine
CID 20598745
N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethylnorpinan-3-yl]ethane-1,2-diamine
CID 6476772
(1R,2R,3R,5S)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine
CID 51032068
2,6,6-Trimethyl-bicyclo(3.1.1)hept-3-ylamine
CID 426589
N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethylnorpinan-2-yl]methyl]ethane-1,2-diamine
CID 6482263
(1R,2R,3R,5S)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032063
(1R,2R,3R,5S)-N-ethyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032065
(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032069
(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
CID 51032071
(1R,2R,3R,5S)-(-)-Isopinocampheylamine
CID 12173149
N-cyclooctyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethylnorpinan-3-yl]ethane-1,2-diamine
CID 16076326

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine (CID 168776225) is (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine is CC(C)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is DWYAAEFCRQCUHL-USZNOCQGSA-N. The full InChI is InChI=1S/C13H25N/c1-8(2)14-12-7-10-6-11(9(12)3)13(10,4)5/h8-12,14H,6-7H2,1-5H3/t9-,10+,11-,12-/m0/s1.
What are the key properties of (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine?
(1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 195.35 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5R)-2,6,6-trimethyl-N-propan-2-ylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 168776225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).