1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol

C22H40N2O4 — CID 101292349

IUPAC1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
SMILESCCCCOCC(O)CNCc1cccc(CNCC(O)COCCCC)c1
InChIInChI=1S/C22H40N2O4/c1-3-5-10-27-17-21(25)15-23-13-19-8-7-9-20(12-19)14-24-16-22(26)18-28-11-6-4-2/h7-9,12,21-26H,3-6,10-11,13-18H2,1-2H3
InChIKeyOGESQUJKSXXCOJ-UHFFFAOYSA-N
MW396.57 g/mol
LogP2.22
Rot. Bonds18

About 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol

1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol (PubChem CID 101292349) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
PubChem CID101292349
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
SMILESCCCCOCC(O)CNCc1cccc(CNCC(O)COCCCC)c1
InChIInChI=1S/C22H40N2O4/c1-3-5-10-27-17-21(25)15-23-13-19-8-7-9-20(12-19)14-24-16-22(26)18-28-11-6-4-2/h7-9,12,21-26H,3-6,10-11,13-18H2,1-2H3
InChIKeyOGESQUJKSXXCOJ-UHFFFAOYSA-N
XLogP2.22
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

1-butoxy-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 107262771
1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
CID 107230499
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
1-butoxy-3-(3-phenylpropylamino)propan-2-ol
CID 107262604
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
1-(2-butoxyethoxy)-3-[(6-methyl-3-pyridinyl)methylamino]propan-2-ol
CID 60969174
3-[[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
CID 60917979
1-hexoxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62314096
1-[(3-methoxyphenyl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60632107

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol (CID 101292349) is 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol is CCCCOCC(O)CNCc1cccc(CNCC(O)COCCCC)c1.
What is the InChIKey of 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol?
The InChIKey is OGESQUJKSXXCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-3-5-10-27-17-21(25)15-23-13-19-8-7-9-20(12-19)14-24-16-22(26)18-28-11-6-4-2/h7-9,12,21-26H,3-6,10-11,13-18H2,1-2H3.
What are the key properties of 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol?
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol has a molecular weight of 396.57 g/mol, XLogP of 2.22, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 101292349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).