1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

C30H40N2O4 — CID 19133401

IUPAC1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCCN(CC(O)COc1ccc(OCC(O)CN(CC)c2cccc(C)c2)cc1)c1cccc(C)c1
InChIInChI=1S/C30H40N2O4/c1-5-31(25-11-7-9-23(3)17-25)19-27(33)21-35-29-13-15-30(16-14-29)36-22-28(34)20-32(6-2)26-12-8-10-24(4)18-26/h7-18,27-28,33-34H,5-6,19-22H2,1-4H3
InChIKeyRUOUHAUXDAVGDU-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.84
Rot. Bonds14

About 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol

1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (PubChem CID 19133401) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
PubChem CID19133401
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
SMILESCCN(CC(O)COc1ccc(OCC(O)CN(CC)c2cccc(C)c2)cc1)c1cccc(C)c1
InChIInChI=1S/C30H40N2O4/c1-5-31(25-11-7-9-23(3)17-25)19-27(33)21-35-29-13-15-30(16-14-29)36-22-28(34)20-32(6-2)26-12-8-10-24(4)18-26/h7-18,27-28,33-34H,5-6,19-22H2,1-4H3
InChIKeyRUOUHAUXDAVGDU-UHFFFAOYSA-N
XLogP4.84
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol with MolForge

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Related Compounds

3-[bis[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]phenol
CID 41092609
1-(3-methylphenoxy)butan-2-ol
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[1-(N-ethyl-3-methylanilino)-3-phenoxypropan-2-yl] N-phenylcarbamate
CID 102438515
2-(N-ethyl-3-methylanilino)-1-(furan-2-yl)ethanol
CID 82216584
3-(N-ethyl-3-methylanilino)-2-methyl-1-phenylpropan-1-ol
CID 62619514
1-[3-(diethylamino)phenoxy]propan-2-ol
CID 22760892
(2R)-1-(3,4-dichloro-N-ethylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 68951481
1-N-ethyl-1-N-(3-methylphenyl)hexane-1,2-diamine
CID 61077134
1-(N-ethyl-3-methylanilino)propan-2-yl hydrogen sulfite
CID 91035286
(2S)-1-[4-[(2R)-2-hydroxy-3-(N-methylanilino)propoxy]phenoxy]-3-(N-methylanilino)propan-2-ol
CID 1232760
6-[3-(N-ethylanilino)-2-hydroxypropoxy]-1H-quinolin-2-one
CID 15157779
1-(N-ethyl-3-fluoroanilino)pentan-2-ol
CID 62044327

Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The IUPAC name of 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol (CID 19133401) is 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The canonical SMILES for 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is CCN(CC(O)COc1ccc(OCC(O)CN(CC)c2cccc(C)c2)cc1)c1cccc(C)c1.
What is the InChIKey of 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
The InChIKey is RUOUHAUXDAVGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-5-31(25-11-7-9-23(3)17-25)19-27(33)21-35-29-13-15-30(16-14-29)36-22-28(34)20-32(6-2)26-12-8-10-24(4)18-26/h7-18,27-28,33-34H,5-6,19-22H2,1-4H3.
What are the key properties of 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol?
1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol has a molecular weight of 492.66 g/mol, XLogP of 4.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-methylanilino)-3-[4-[3-(N-ethyl-3-methylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol is sourced from PubChem (CID 19133401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).