1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol

C23H31NO4 — CID 167345215

IUPAC1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
SMILESCC(C)CNCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C23H31NO4/c1-17(2)12-24-13-20(25)14-26-21-7-3-18(4-8-21)11-19-5-9-22(10-6-19)27-15-23-16-28-23/h3-10,17,20,23-25H,11-16H2,1-2H3
InChIKeySAHGAJNPWRXYJE-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.04
Rot. Bonds12

About 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol

1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 167345215) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
PubChem CID167345215
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
SMILESCC(C)CNCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C23H31NO4/c1-17(2)12-24-13-20(25)14-26-21-7-3-18(4-8-21)11-19-5-9-22(10-6-19)27-15-23-16-28-23/h3-10,17,20,23-25H,11-16H2,1-2H3
InChIKeySAHGAJNPWRXYJE-UHFFFAOYSA-N
XLogP3.04
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4-methoxyphenyl)methyl]phenoxy]methyl]oxirane;1-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 159987730
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 59660341
1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581078
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
CID 161341439
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1-(4-butan-2-ylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107664435

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol (CID 167345215) is 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol is CC(C)CNCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?
The InChIKey is SAHGAJNPWRXYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-17(2)12-24-13-20(25)14-26-21-7-3-18(4-8-21)11-19-5-9-22(10-6-19)27-15-23-16-28-23/h3-10,17,20,23-25H,11-16H2,1-2H3.
What are the key properties of 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?
1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 385.50 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 167345215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).