1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

C21H30N2O4 — CID 54364426

IUPAC1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1ncc(CO)c(CO)c1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(8-9-17-6-4-3-5-7-17)22-11-19(26)14-27-21-16(2)23-10-18(12-24)20(21)13-25/h3-7,10,15,19,22,24-26H,8-9,11-14H2,1-2H3
InChIKeyUOTVWLILOGQVQQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.73
Rot. Bonds11

About 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol

1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (PubChem CID 54364426) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
PubChem CID54364426
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1ncc(CO)c(CO)c1OCC(O)CNC(C)CCc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-15(8-9-17-6-4-3-5-7-17)22-11-19(26)14-27-21-16(2)23-10-18(12-24)20(21)13-25/h3-7,10,15,19,22,24-26H,8-9,11-14H2,1-2H3
InChIKeyUOTVWLILOGQVQQ-UHFFFAOYSA-N
XLogP1.73
TPSA94.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol with MolForge

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 54039338
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
4,4-dimethyl-1-(4-phenylbutan-2-ylamino)pentan-2-ol
CID 103729747
2-methyl-3-(4-phenylbutan-2-ylamino)propan-1-ol
CID 65037471
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
1-(diethylamino)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 60710732
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
CID 54125504
(Z)-3-[3-fluoro-4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]phenyl]but-2-enenitrile
CID 70594439
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497

Frequently Asked Questions

What is the IUPAC name of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol (CID 54364426) is 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is Cc1ncc(CO)c(CO)c1OCC(O)CNC(C)CCc1ccccc1.
What is the InChIKey of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The InChIKey is UOTVWLILOGQVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15(8-9-17-6-4-3-5-7-17)22-11-19(26)14-27-21-16(2)23-10-18(12-24)20(21)13-25/h3-7,10,15,19,22,24-26H,8-9,11-14H2,1-2H3.
What are the key properties of 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol?
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol has a molecular weight of 374.48 g/mol, XLogP of 1.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 54364426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).