(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol

C17H25NO3 — CID 98855935

IUPAC(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc([C@@H](O)CN[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H25NO3/c1-20-14-7-13(8-15(9-14)21-2)17(19)10-18-16-6-11-3-4-12(16)5-11/h7-9,11-12,16-19H,3-6,10H2,1-2H3/t11-,12-,16+,17-/m0/s1
InChIKeyTZZFSDSKFNWYHB-NQERCMRGSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds6

About (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol

(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol (PubChem CID 98855935) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
PubChem CID98855935
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc([C@@H](O)CN[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H25NO3/c1-20-14-7-13(8-15(9-14)21-2)17(19)10-18-16-6-11-3-4-12(16)5-11/h7-9,11-12,16-19H,3-6,10H2,1-2H3/t11-,12-,16+,17-/m0/s1
InChIKeyTZZFSDSKFNWYHB-NQERCMRGSA-N
XLogP2.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol with MolForge

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Related Compounds

2-(2-bicyclo[2.2.1]heptanylamino)-1-(3,5-dimethoxyphenyl)ethanol
CID 75440752
(1R)-2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol
CID 98855938
N-[(3,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 23736358
2-(cyclopentylamino)-1-(3,5-dimethoxyphenyl)ethanol
CID 110922411
[2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dimethoxyphenyl)ethyl]hydrazine
CID 105323624
1-(3-methoxyphenyl)-2-[(2-methylcyclopropyl)amino]ethanol
CID 81133622
(1R,2S,4S)-N-[2-(4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptan-2-amine
CID 784416
1-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 157085885
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]cyclobutan-1-ol
CID 81134353
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-difluoro-4-methoxyphenyl)ethanol
CID 61099271
1-(3-methoxyphenyl)-2-[(2-propan-2-ylcyclohexyl)amino]ethanol
CID 81338115
1-(3,5-dimethoxyphenyl)propan-1-ol
CID 42957590

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol?
The IUPAC name of (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol (CID 98855935) is (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol?
The canonical SMILES for (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol is COc1cc(OC)cc([C@@H](O)CN[C@@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol?
The InChIKey is TZZFSDSKFNWYHB-NQERCMRGSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-14-7-13(8-15(9-14)21-2)17(19)10-18-16-6-11-3-4-12(16)5-11/h7-9,11-12,16-19H,3-6,10H2,1-2H3/t11-,12-,16+,17-/m0/s1.
What are the key properties of (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol?
(1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol has a molecular weight of 291.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-(3,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 98855935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).