1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

C25H40N4O4 — CID 126581078

IUPAC1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESCC(N)CNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCC(C)N)cc2)cc1
InChIInChI=1S/C25H40N4O4/c1-18(26)12-28-14-22(30)16-32-24-7-3-20(4-8-24)11-21-5-9-25(10-6-21)33-17-23(31)15-29-13-19(2)27/h3-10,18-19,22-23,28-31H,11-17,26-27H2,1-2H3
InChIKeySFBQFLZCFABWKW-UHFFFAOYSA-N
MW460.62 g/mol
LogP0.63
Rot. Bonds16

About 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 126581078) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
PubChem CID126581078
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESCC(N)CNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCC(C)N)cc2)cc1
InChIInChI=1S/C25H40N4O4/c1-18(26)12-28-14-22(30)16-32-24-7-3-20(4-8-24)11-21-5-9-25(10-6-21)33-17-23(31)15-29-13-19(2)27/h3-10,18-19,22-23,28-31H,11-17,26-27H2,1-2H3
InChIKeySFBQFLZCFABWKW-UHFFFAOYSA-N
XLogP0.63
TPSA135.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(2-methylpropylamino)-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 167345215
1-(4-benzylphenoxy)-3-(methylamino)propan-2-ol
CID 62274722
1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 34178474
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1-(4-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60745292

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (CID 126581078) is 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is CC(N)CNCC(O)COc1ccc(Cc2ccc(OCC(O)CNCC(C)N)cc2)cc1.
What is the InChIKey of 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The InChIKey is SFBQFLZCFABWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O4/c1-18(26)12-28-14-22(30)16-32-24-7-3-20(4-8-24)11-21-5-9-25(10-6-21)33-17-23(31)15-29-13-19(2)27/h3-10,18-19,22-23,28-31H,11-17,26-27H2,1-2H3.
What are the key properties of 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 460.62 g/mol, XLogP of 0.63, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 126581078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).