3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol

C22H23NO3 — CID 70898495

IUPAC3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol
SMILESC[C@H](O)CN(Cc1cccc(O)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H23NO3/c1-17(24)15-23(16-18-7-5-9-20(25)13-18)19-8-6-12-22(14-19)26-21-10-3-2-4-11-21/h2-14,17,24-25H,15-16H2,1H3/t17-/m0/s1
InChIKeyZSDIKHJXSAPPKX-KRWDZBQOSA-N
MW349.43 g/mol
LogP4.57
Rot. Bonds7

About 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol

3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol (PubChem CID 70898495) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol.

Molecular Properties

Compound Name3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol
PubChem CID70898495
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol
SMILESC[C@H](O)CN(Cc1cccc(O)c1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H23NO3/c1-17(24)15-23(16-18-7-5-9-20(25)13-18)19-8-6-12-22(14-19)26-21-10-3-2-4-11-21/h2-14,17,24-25H,15-16H2,1H3/t17-/m0/s1
InChIKeyZSDIKHJXSAPPKX-KRWDZBQOSA-N
XLogP4.57
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[N-[(3-benzylphenyl)methyl]-3-phenoxyanilino]-1,1,1-trifluoropropan-2-ol
CID 23506007
1-chloro-1,1-difluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 20614086
(2S)-4,4-difluoro-4-iodo-1-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyanilino]butan-2-ol
CID 59040117
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
1,1,1-trifluoro-3-[3-(4-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 11092814
1,1,1-trifluoro-2-[3-phenoxy-N-[[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]anilino]propan-2-ol
CID 21301192
phenyl N-[(3-hydroxyphenyl)methyl]-N-methylcarbamate
CID 64592873
3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10210412
2-[N-(carboxymethyl)-3-phenoxyanilino]acetic acid
CID 59212023
3-[[(3-hydroxyphenyl)methyl-methylamino]methyl]phenol
CID 22070428
1-cyclopropyl-2-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]ethanol
CID 10311556
3-[(N-ethyl-2-fluoroanilino)methyl]phenol
CID 82981692

Frequently Asked Questions

What is the IUPAC name of 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol?
The IUPAC name of 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol (CID 70898495) is 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol.
What is the SMILES notation for 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol?
The canonical SMILES for 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol is C[C@H](O)CN(Cc1cccc(O)c1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol?
The InChIKey is ZSDIKHJXSAPPKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23NO3/c1-17(24)15-23(16-18-7-5-9-20(25)13-18)19-8-6-12-22(14-19)26-21-10-3-2-4-11-21/h2-14,17,24-25H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol?
3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol has a molecular weight of 349.43 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-[(2S)-2-hydroxypropyl]-3-phenoxyanilino)methyl]phenol is sourced from PubChem (CID 70898495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).