4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol

C21H29NO3 — CID 59656723

IUPAC4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol
SMILESCCOc1cc(C)c(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1C
InChIInChI=1S/C21H29NO3/c1-5-25-20-13-14(2)18(12-15(20)3)10-11-22-16(4)21(24)17-6-8-19(23)9-7-17/h6-9,12-13,16,21-24H,5,10-11H2,1-4H3/t16-,21-/m0/s1
InChIKeyXVZRHROXAGUDRJ-KKSFZXQISA-N
MW343.47 g/mol
LogP3.66
Rot. Bonds8

About 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol

4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol (PubChem CID 59656723) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol
PubChem CID59656723
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol
SMILESCCOc1cc(C)c(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1C
InChIInChI=1S/C21H29NO3/c1-5-25-20-13-14(2)18(12-15(20)3)10-11-22-16(4)21(24)17-6-8-19(23)9-7-17/h6-9,12-13,16,21-24H,5,10-11H2,1-4H3/t16-,21-/m0/s1
InChIKeyXVZRHROXAGUDRJ-KKSFZXQISA-N
XLogP3.66
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol (CID 59656723) is 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol is CCOc1cc(C)c(CCN[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1C.
What is the InChIKey of 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol?
The InChIKey is XVZRHROXAGUDRJ-KKSFZXQISA-N. The full InChI is InChI=1S/C21H29NO3/c1-5-25-20-13-14(2)18(12-15(20)3)10-11-22-16(4)21(24)17-6-8-19(23)9-7-17/h6-9,12-13,16,21-24H,5,10-11H2,1-4H3/t16-,21-/m0/s1.
What are the key properties of 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol?
4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol has a molecular weight of 343.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[2-(4-ethoxy-2,5-dimethylphenyl)ethylamino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 59656723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).