(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol

C26H32N2O4 — CID 1232760

IUPAC(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
SMILESCN(C[C@H](O)COc1ccc(OC[C@H](O)CN(C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-27(21-9-5-3-6-10-21)17-23(29)19-31-25-13-15-26(16-14-25)32-20-24(30)18-28(2)22-11-7-4-8-12-22/h3-16,23-24,29-30H,17-20H2,1-2H3/t23-,24+
InChIKeyKVPLOYFYOOGJGC-PSWAGMNNSA-N
MW436.55 g/mol
LogP3.44
Rot. Bonds12

About (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol

(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol (PubChem CID 1232760) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
PubChem CID1232760
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
SMILESCN(C[C@H](O)COc1ccc(OC[C@H](O)CN(C)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C26H32N2O4/c1-27(21-9-5-3-6-10-21)17-23(29)19-31-25-13-15-26(16-14-25)32-20-24(30)18-28(2)22-11-7-4-8-12-22/h3-16,23-24,29-30H,17-20H2,1-2H3/t23-,24+
InChIKeyKVPLOYFYOOGJGC-PSWAGMNNSA-N
XLogP3.44
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056
(2R)-1-[methyl-[2-(N-methylanilino)ethyl]amino]-3-phenoxypropan-2-ol
CID 98787204
1-(2-aminophenoxy)-3-(N-methylanilino)propan-2-ol
CID 43364477
(2S)-1-[4-[bis[(2R)-2-hydroxy-3-phenoxypropyl]amino]-N-[(2S)-2-hydroxy-3-phenoxypropyl]anilino]-3-phenoxypropan-2-ol
CID 99654291
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
1-[cyclobutyl(methyl)amino]-3-phenoxypropan-2-ol
CID 111488962
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol (CID 1232760) is (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol is CN(C[C@H](O)COc1ccc(OC[C@H](O)CN(C)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol?
The InChIKey is KVPLOYFYOOGJGC-PSWAGMNNSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-27(21-9-5-3-6-10-21)17-23(29)19-31-25-13-15-26(16-14-25)32-20-24(30)18-28(2)22-11-7-4-8-12-22/h3-16,23-24,29-30H,17-20H2,1-2H3/t23-,24+.
What are the key properties of (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol?
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol has a molecular weight of 436.55 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol is sourced from PubChem (CID 1232760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).