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

C16H27N3 — CID 127041194

IUPAC(1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C16H27N3/c1-5-15-18-9-12(19-15)8-17-14-7-11-6-13(10(14)2)16(11,3)4/h9-11,13-14,17H,5-8H2,1-4H3,(H,18,19)/t10-,11+,13-,14-/m1/s1
InChIKeyHBRKTBSLLSFUPS-ZMJPVWNMSA-N
MW261.41 g/mol
LogP3.13
Rot. Bonds4

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

(1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127041194) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-ethyl-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-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127041194
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCCc1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C16H27N3/c1-5-15-18-9-12(19-15)8-17-14-7-11-6-13(10(14)2)16(11,3)4/h9-11,13-14,17H,5-8H2,1-4H3,(H,18,19)/t10-,11+,13-,14-/m1/s1
InChIKeyHBRKTBSLLSFUPS-ZMJPVWNMSA-N
XLogP3.13
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127038896
(1R,2R,3R,5S)-N-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041655
(1R,2R,3R,5S)-N-[(4-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127039561
(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
(1R,2R,3R,5S)-N-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041190
(1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041196
(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041657
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127038552
(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127040886
(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127040887
(1R,2R,3R,5S)-N-[(2-cyclohexyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127040888
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127041193

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-[(2-ethyl-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-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 127041194) is (1R,2R,3R,5S)-N-[(2-ethyl-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-ethyl-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-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is CCc1ncc(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-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is HBRKTBSLLSFUPS-ZMJPVWNMSA-N. The full InChI is InChI=1S/C16H27N3/c1-5-15-18-9-12(19-15)8-17-14-7-11-6-13(10(14)2)16(11,3)4/h9-11,13-14,17H,5-8H2,1-4H3,(H,18,19)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 261.41 g/mol, XLogP of 3.13, 4 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-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).