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

C18H31N3 — CID 127041196

IUPAC(1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C(C)(C)C)[nH]1)C2(C)C
InChIInChI=1S/C18H31N3/c1-11-14-7-12(18(14,5)6)8-15(11)19-9-13-10-20-16(21-13)17(2,3)4/h10-12,14-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,12+,14-,15-/m1/s1
InChIKeyMHHPQLFMTSLPCI-AYRXBEOTSA-N
MW289.47 g/mol
LogP3.87
Rot. Bonds3

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

(1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127041196) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-tert-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-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127041196
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C(C)(C)C)[nH]1)C2(C)C
InChIInChI=1S/C18H31N3/c1-11-14-7-12(18(14,5)6)8-15(11)19-9-13-10-20-16(21-13)17(2,3)4/h10-12,14-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,12+,14-,15-/m1/s1
InChIKeyMHHPQLFMTSLPCI-AYRXBEOTSA-N
XLogP3.87
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.87
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-tert-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-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 127041196) is (1R,2R,3R,5S)-N-[(2-tert-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-tert-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-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C(C)(C)C)[nH]1)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is MHHPQLFMTSLPCI-AYRXBEOTSA-N. The full InChI is InChI=1S/C18H31N3/c1-11-14-7-12(18(14,5)6)8-15(11)19-9-13-10-20-16(21-13)17(2,3)4/h10-12,14-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,12+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-tert-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 3.87, 3 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-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).