4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol

C18H23NO3 — CID 164517017

IUPAC4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
SMILESC[C@H](CO[13c]1[13cH][13cH][13cH][13cH][13cH]1)N[C@@H](C)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14+,18+/m1/s1/i3+1,4+1,5+1,6+1,7+1,17+1
InChIKeyBMUKKTUHUDJSNZ-CVIDCKPBSA-N
MW307.34 g/mol
LogP2.87
Rot. Bonds7

About 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol

4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol (PubChem CID 164517017) has the molecular formula C18H23NO3 and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
PubChem CID164517017
Molecular FormulaC18H23NO3
Molecular Weight307.34 g/mol
Exact Mass307.19
IUPAC Name4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol
SMILESC[C@H](CO[13c]1[13cH][13cH][13cH][13cH][13cH]1)N[C@@H](C)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14+,18+/m1/s1/i3+1,4+1,5+1,6+1,7+1,17+1
InChIKeyBMUKKTUHUDJSNZ-CVIDCKPBSA-N
XLogP2.87
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol with MolForge

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Related Compounds

4-[(1R)-1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]phenol chloride
CID 45114085
4-[1-hydroxy-2-(1-propoxypropan-2-ylamino)propyl]phenol
CID 141426889
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
4-[(1S,2S)-1-hydroxy-2-[[(2S)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 7872772
4-[(1S,2R)-1-hydroxy-2-[[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]amino]propyl]phenol
CID 2537566
2-(butan-2-ylamino)-1-(4-propoxyphenyl)propan-1-ol
CID 82314100
1-[3-[(2R)-2-hydroxy-3-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propoxy]phenyl]ethanone
CID 129377503
4-[(1-methoxypropan-2-ylamino)-phenylmethyl]phenol
CID 43191842
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
[(2S)-1-(4-hydroxyphenoxy)propan-2-yl]carbamic acid
CID 90097336
4-[(1S,2R)-1-hydroxy-2-[2-[4-(2-propan-2-ylphenyl)phenoxy]ethylamino]propyl]phenol
CID 141166475

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol (CID 164517017) is 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol is C[C@H](CO[13c]1[13cH][13cH][13cH][13cH][13cH]1)N[C@@H](C)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol?
The InChIKey is BMUKKTUHUDJSNZ-CVIDCKPBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14+,18+/m1/s1/i3+1,4+1,5+1,6+1,7+1,17+1.
What are the key properties of 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol?
4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol has a molecular weight of 307.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[[(2R)-1-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)propan-2-yl]amino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 164517017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).