2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine

C30H50N2O6 — CID 161341439

IUPAC2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
SMILESCC(C)N.COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H25NO3.C12H16O3.C3H9N/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12;1-3(2)4/h4-7,12,14,16-17H,8-11H2,1-3H3;2-5,12H,6-9H2,1H3;3H,4H2,1-2H3
InChIKeyVMSHVUOZKUIWCJ-UHFFFAOYSA-N
MW534.74 g/mol
LogP3.62
Rot. Bonds15

About 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine

2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine (PubChem CID 161341439) has the molecular formula C30H50N2O6 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
PubChem CID161341439
Molecular FormulaC30H50N2O6
Molecular Weight534.74 g/mol
Exact Mass534.37
IUPAC Name2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine
SMILESCC(C)N.COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC2CO2)cc1
InChIInChI=1S/C15H25NO3.C12H16O3.C3H9N/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12;1-3(2)4/h4-7,12,14,16-17H,8-11H2,1-3H3;2-5,12H,6-9H2,1H3;3H,4H2,1-2H3
InChIKeyVMSHVUOZKUIWCJ-UHFFFAOYSA-N
XLogP3.62
TPSA107.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.74
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 167345215
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
CID 25186198

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine?
The IUPAC name of 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine (CID 161341439) is 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine?
The canonical SMILES for 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine is CC(C)N.COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC2CO2)cc1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine?
The InChIKey is VMSHVUOZKUIWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.C12H16O3.C3H9N/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;1-13-7-6-10-2-4-11(5-3-10)14-8-12-9-15-12;1-3(2)4/h4-7,12,14,16-17H,8-11H2,1-3H3;2-5,12H,6-9H2,1H3;3H,4H2,1-2H3.
What are the key properties of 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine?
2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine has a molecular weight of 534.74 g/mol, XLogP of 3.62, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)phenoxy]methyl]oxirane;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;propan-2-amine is sourced from PubChem (CID 161341439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).