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

C18H31N3 — CID 127040886

IUPAC(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C18H31N3/c1-5-6-7-17-20-11-14(21-17)10-19-16-9-13-8-15(12(16)2)18(13,3)4/h11-13,15-16,19H,5-10H2,1-4H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyKYBOUDKQQIYOMX-OCVGTWLNSA-N
MW289.47 g/mol
LogP3.91
Rot. Bonds6

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

(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127040886) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127040886
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCCCc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C18H31N3/c1-5-6-7-17-20-11-14(21-17)10-19-16-9-13-8-15(12(16)2)18(13,3)4/h11-13,15-16,19H,5-10H2,1-4H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
InChIKeyKYBOUDKQQIYOMX-OCVGTWLNSA-N
XLogP3.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 127040886) is (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CCCCc1ncc(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)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is KYBOUDKQQIYOMX-OCVGTWLNSA-N. The full InChI is InChI=1S/C18H31N3/c1-5-6-7-17-20-11-14(21-17)10-19-16-9-13-8-15(12(16)2)18(13,3)4/h11-13,15-16,19H,5-10H2,1-4H3,(H,20,21)/t12-,13+,15-,16-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 289.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127040886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).