(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine

C16H23NO2 — CID 98109752

IUPAC(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1cccc(CN[C@@H]2C[C@@H]3CC[C@@H]2C3)c1OC
InChIInChI=1S/C16H23NO2/c1-18-15-5-3-4-13(16(15)19-2)10-17-14-9-11-6-7-12(14)8-11/h3-5,11-12,14,17H,6-10H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyYBODISMJIJMGPS-YRGRVCCFSA-N
MW261.36 g/mol
LogP2.98
Rot. Bonds5

About (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine

(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine (PubChem CID 98109752) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
PubChem CID98109752
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
SMILESCOc1cccc(CN[C@@H]2C[C@@H]3CC[C@@H]2C3)c1OC
InChIInChI=1S/C16H23NO2/c1-18-15-5-3-4-13(16(15)19-2)10-17-14-9-11-6-7-12(14)8-11/h3-5,11-12,14,17H,6-10H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyYBODISMJIJMGPS-YRGRVCCFSA-N
XLogP2.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 55071667
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081816
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
N-[[2-(2-bicyclo[2.2.1]heptanylmethoxy)-3-methoxyphenyl]methyl]ethanamine
CID 79562030
N-[(5-fluoro-2-methylphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 115968191
N-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181895
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
CID 95986911
N-[(2,3-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718160
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine (CID 98109752) is (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine is COc1cccc(CN[C@@H]2C[C@@H]3CC[C@@H]2C3)c1OC.
What is the InChIKey of (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine?
The InChIKey is YBODISMJIJMGPS-YRGRVCCFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-18-15-5-3-4-13(16(15)19-2)10-17-14-9-11-6-7-12(14)8-11/h3-5,11-12,14,17H,6-10H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine?
(1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine has a molecular weight of 261.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 98109752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).