N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid

C21H33NO3 — CID 135372856

IUPACN,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid
SMILESCN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C.O=CO
InChIInChI=1S/C20H31NO.CH2O2/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;2-1-3/h6-10,17H,11-15H2,1-5H3;1H,(H,2,3)/t17-,19-,20+;/m1./s1
InChIKeySIIJLPPQLGPROF-WJEPRCRRSA-N
MW347.50 g/mol
LogP4.01
Rot. Bonds5

About N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid

N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid (PubChem CID 135372856) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid
PubChem CID135372856
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC NameN,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid
SMILESCN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C.O=CO
InChIInChI=1S/C20H31NO.CH2O2/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;2-1-3/h6-10,17H,11-15H2,1-5H3;1H,(H,2,3)/t17-,19-,20+;/m1./s1
InChIKeySIIJLPPQLGPROF-WJEPRCRRSA-N
XLogP4.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 98050284
N,N-dimethyl-2-[[1-methyl-2-phenyl-7,7-bis(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine
CID 146423815
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
CID 150437541
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134114611
(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 10721413
tert-butyl 2-[(1S)-5-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohexa-2,4-dien-1-yl]acetate
CID 101077313
(2R)-2-hydroxy-N,N-dimethyl-2-(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 70252297
3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-diethylpropan-1-amine;(E)-but-2-enedioic acid
CID 70549006
2-[(6-benzyl-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-N,N-dimethylethanamine
CID 14895667
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
2-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-2-phenoxypropanoic acid
CID 141410089
(1R,2S,4R)-1,7,7-trimethyl-2-(4-phenylmethoxybut-1-ynyl)bicyclo[2.2.1]heptan-2-ol
CID 11077850

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid?
The IUPAC name of N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid (CID 135372856) is N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid.
What is the SMILES notation for N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid?
The canonical SMILES for N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid is CN(C)CCO[C@]1(c2ccccc2)C[C@H]2CC[C@]1(C)C2(C)C.O=CO.
What is the InChIKey of N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid?
The InChIKey is SIIJLPPQLGPROF-WJEPRCRRSA-N. The full InChI is InChI=1S/C20H31NO.CH2O2/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16;2-1-3/h6-10,17H,11-15H2,1-5H3;1H,(H,2,3)/t17-,19-,20+;/m1./s1.
What are the key properties of N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid?
N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid has a molecular weight of 347.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanamine;formic acid is sourced from PubChem (CID 135372856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).