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

C17H27N3 — CID 127041195

IUPAC(1R,2R,3R,5S)-N-[(2-cyclopropyl-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(C3CC3)[nH]1)C2(C)C
InChIInChI=1S/C17H27N3/c1-10-14-6-12(17(14,2)3)7-15(10)18-8-13-9-19-16(20-13)11-4-5-11/h9-12,14-15,18H,4-8H2,1-3H3,(H,19,20)/t10-,12+,14-,15-/m1/s1
InChIKeyVAMFDMMVRAZENA-DZGBDDFRSA-N
MW273.42 g/mol
LogP3.45
Rot. Bonds4

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

(1R,2R,3R,5S)-N-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127041195) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-cyclopropyl-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-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127041195
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(1R,2R,3R,5S)-N-[(2-cyclopropyl-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(C3CC3)[nH]1)C2(C)C
InChIInChI=1S/C17H27N3/c1-10-14-6-12(17(14,2)3)7-15(10)18-8-13-9-19-16(20-13)11-4-5-11/h9-12,14-15,18H,4-8H2,1-3H3,(H,19,20)/t10-,12+,14-,15-/m1/s1
InChIKeyVAMFDMMVRAZENA-DZGBDDFRSA-N
XLogP3.45
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5S)-N-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[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)-N-[(2-cyclopropyl-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-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 127041195) is (1R,2R,3R,5S)-N-[(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)[nH]1)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-N-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is VAMFDMMVRAZENA-DZGBDDFRSA-N. The full InChI is InChI=1S/C17H27N3/c1-10-14-6-12(17(14,2)3)7-15(10)18-8-13-9-19-16(20-13)11-4-5-11/h9-12,14-15,18H,4-8H2,1-3H3,(H,19,20)/t10-,12+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 273.42 g/mol, XLogP of 3.45, 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-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).