(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C18H29N3 — CID 127041657

IUPAC(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]c(C2CC2)nc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C18H29N3/c1-10-14-7-13(18(14,3)4)8-15(10)19-9-16-11(2)20-17(21-16)12-5-6-12/h10,12-15,19H,5-9H2,1-4H3,(H,20,21)/t10-,13+,14-,15-/m1/s1
InChIKeyBUCAUGRWZYBNSA-AQNFWKISSA-N
MW287.45 g/mol
LogP3.76
Rot. Bonds4

About (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127041657) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127041657
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]c(C2CC2)nc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C18H29N3/c1-10-14-7-13(18(14,3)4)8-15(10)19-9-16-11(2)20-17(21-16)12-5-6-12/h10,12-15,19H,5-9H2,1-4H3,(H,20,21)/t10-,13+,14-,15-/m1/s1
InChIKeyBUCAUGRWZYBNSA-AQNFWKISSA-N
XLogP3.76
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-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-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (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) is (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-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-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is Cc1[nH]c(C2CC2)nc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is BUCAUGRWZYBNSA-AQNFWKISSA-N. The full InChI is InChI=1S/C18H29N3/c1-10-14-7-13(18(14,3)4)8-15(10)19-9-16-11(2)20-17(21-16)12-5-6-12/h10,12-15,19H,5-9H2,1-4H3,(H,20,21)/t10-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 287.45 g/mol, XLogP of 3.76, 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-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).