(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

C17H29N3 — CID 127038552

IUPAC(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
SMILESCC(C)c1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C17H29N3/c1-10(2)16-19-9-13(20-16)8-18-15-7-12-6-14(11(15)3)17(12,4)5/h9-12,14-15,18H,6-8H2,1-5H3,(H,19,20)/t11-,12+,14-,15-/m1/s1
InChIKeyZHMZPNYMWYWBIF-AYRXBEOTSA-N
MW275.44 g/mol
LogP3.69
Rot. Bonds4

About (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

(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 (PubChem CID 127038552) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127038552
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name(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
SMILESCC(C)c1ncc(CN[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)[nH]1
InChIInChI=1S/C17H29N3/c1-10(2)16-19-9-13(20-16)8-18-15-7-12-6-14(11(15)3)17(12,4)5/h9-12,14-15,18H,6-8H2,1-5H3,(H,19,20)/t11-,12+,14-,15-/m1/s1
InChIKeyZHMZPNYMWYWBIF-AYRXBEOTSA-N
XLogP3.69
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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-propan-2-yl-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-propan-2-yl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 127038552) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ncc(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-propan-2-yl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is ZHMZPNYMWYWBIF-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H29N3/c1-10(2)16-19-9-13(20-16)8-18-15-7-12-6-14(11(15)3)17(12,4)5/h9-12,14-15,18H,6-8H2,1-5H3,(H,19,20)/t11-,12+,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 275.44 g/mol, XLogP of 3.69, 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)-2,6,6-trimethyl-N-[(2-propan-2-yl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127038552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).