(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

C26H35NO — CID 57198787

IUPAC(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
SMILESC[C@@H](O[C@]1(c2ccccc2)C[C@H]2CCC1(C)C2(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C26H35NO/c1-20(27(5)19-21-12-8-6-9-13-21)28-26(22-14-10-7-11-15-22)18-23-16-17-25(26,4)24(23,2)3/h6-15,20,23H,16-19H2,1-5H3/t20-,23-,25?,26+/m1/s1
InChIKeyVFOFWEOUZNJUCZ-HCAXTBSCSA-N
MW377.57 g/mol
LogP6.22
Rot. Bonds6

About (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine

(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine (PubChem CID 57198787) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
PubChem CID57198787
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Name(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
SMILESC[C@@H](O[C@]1(c2ccccc2)C[C@H]2CCC1(C)C2(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C26H35NO/c1-20(27(5)19-21-12-8-6-9-13-21)28-26(22-14-10-7-11-15-22)18-23-16-17-25(26,4)24(23,2)3/h6-15,20,23H,16-19H2,1-5H3/t20-,23-,25?,26+/m1/s1
InChIKeyVFOFWEOUZNJUCZ-HCAXTBSCSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine?
The IUPAC name of (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine (CID 57198787) is (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine.
What is the SMILES notation for (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine?
The canonical SMILES for (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine is C[C@@H](O[C@]1(c2ccccc2)C[C@H]2CCC1(C)C2(C)C)N(C)Cc1ccccc1.
What is the InChIKey of (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine?
The InChIKey is VFOFWEOUZNJUCZ-HCAXTBSCSA-N. The full InChI is InChI=1S/C26H35NO/c1-20(27(5)19-21-12-8-6-9-13-21)28-26(22-14-10-7-11-15-22)18-23-16-17-25(26,4)24(23,2)3/h6-15,20,23H,16-19H2,1-5H3/t20-,23-,25?,26+/m1/s1.
What are the key properties of (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine?
(1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine has a molecular weight of 377.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-N-methyl-1-[[(2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine is sourced from PubChem (CID 57198787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).