1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C91H124N4O16 — CID 157496002

IUPAC1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(N)COCC(C)N.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H64N2O8.C39H44O7.C6H16N2O/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47;1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-5(7)3-9-4-6(2)8/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3;5-20,31,36-37,40H,21-26H2,1-4H3;5-6H,3-4,7-8H2,1-2H3
InChIKeyBXVMYQQFAFHAGZ-UHFFFAOYSA-N
MW1530.00 g/mol
LogP12.80
Rot. Bonds44

About 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 157496002) has the molecular formula C91H124N4O16 and a molecular weight of 1530.00 g/mol. Its IUPAC name is 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID157496002
Molecular FormulaC91H124N4O16
Molecular Weight1530.00 g/mol
Exact Mass1528.90
IUPAC Name1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(N)COCC(C)N.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H64N2O8.C39H44O7.C6H16N2O/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47;1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-5(7)3-9-4-6(2)8/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3;5-20,31,36-37,40H,21-26H2,1-4H3;5-6H,3-4,7-8H2,1-2H3
InChIKeyBXVMYQQFAFHAGZ-UHFFFAOYSA-N
XLogP12.80
TPSA288.37 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001530.00
LogP ≤ 512.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
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-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
CID 101202882
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 158947907
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 89035698
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
[2-hydroxy-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propyl] prop-2-enoate
CID 23045934

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 157496002) is 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(N)COCC(C)N.CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OCC(O)CNC(C)COCC(C)N)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is BXVMYQQFAFHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O8.C39H44O7.C6H16N2O/c1-8-38(49)28-53-41-17-9-34(10-18-41)45(4,5)36-13-21-43(22-14-36)55-30-40(51)31-56-44-23-15-37(16-24-44)46(6,7)35-11-19-42(20-12-35)54-29-39(50)25-48-33(3)27-52-26-32(2)47;1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37;1-5(7)3-9-4-6(2)8/h9-24,32-33,38-40,48-51H,8,25-31,47H2,1-7H3;5-20,31,36-37,40H,21-26H2,1-4H3;5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 1530.00 g/mol, XLogP of 12.80, 44 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropoxy)propan-2-amine;1-[4-[2-[4-[3-[4-[2-[4-[3-[1-(2-aminopropoxy)propan-2-ylamino]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol;1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 157496002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).