(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine

C15H25N3 — CID 127041950

IUPAC(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cncn1C)C2(C)C
InChIInChI=1S/C15H25N3/c1-10-13-5-11(15(13,2)3)6-14(10)17-8-12-7-16-9-18(12)4/h7,9-11,13-14,17H,5-6,8H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyQIMJSIYIVZGWHH-ZMJPVWNMSA-N
MW247.39 g/mol
LogP2.58
Rot. Bonds3

About (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 127041950) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID127041950
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cncn1C)C2(C)C
InChIInChI=1S/C15H25N3/c1-10-13-5-11(15(13,2)3)6-14(10)17-8-12-7-16-9-18(12)4/h7,9-11,13-14,17H,5-6,8H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyQIMJSIYIVZGWHH-ZMJPVWNMSA-N
XLogP2.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 127041950) is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cncn1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is QIMJSIYIVZGWHH-ZMJPVWNMSA-N. The full InChI is InChI=1S/C15H25N3/c1-10-13-5-11(15(13,2)3)6-14(10)17-8-12-7-16-9-18(12)4/h7,9-11,13-14,17H,5-6,8H2,1-4H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 247.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).