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

C18H31N3 — CID 127040587

IUPAC(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCC(C)Cc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C18H31N3/c1-11(2)6-17-20-10-14(21-17)9-19-16-8-13-7-15(12(16)3)18(13,4)5/h10-13,15-16,19H,6-9H2,1-5H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyLOCRRNCNNGHZSN-OCVGTWLNSA-N
MW289.47 g/mol
LogP3.77
Rot. Bonds5

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

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 127040587) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID127040587
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCC(C)Cc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C18H31N3/c1-11(2)6-17-20-10-14(21-17)9-19-16-8-13-7-15(12(16)3)18(13,4)5/h10-13,15-16,19H,6-9H2,1-5H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyLOCRRNCNNGHZSN-OCVGTWLNSA-N
XLogP3.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine (CID 127040587) is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine is CC(C)Cc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1.
What is the InChIKey of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is LOCRRNCNNGHZSN-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H31N3/c1-11(2)6-17-20-10-14(21-17)9-19-16-8-13-7-15(12(16)3)18(13,4)5/h10-13,15-16,19H,6-9H2,1-5H3,(H,20,21)/t12-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 289.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127040587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).