1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol

C22H48N2O2 — CID 89065845

IUPAC1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCC(C)C(O)CNCCCN(C)CC(O)CC
InChIInChI=1S/C22H48N2O2/c1-5-7-8-9-10-11-12-13-15-20(3)22(26)18-23-16-14-17-24(4)19-21(25)6-2/h20-23,25-26H,5-19H2,1-4H3
InChIKeyKXONIEOVAAZJEW-UHFFFAOYSA-N
MW372.64 g/mol
LogP4.20
Rot. Bonds19

About 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol

1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol (PubChem CID 89065845) has the molecular formula C22H48N2O2 and a molecular weight of 372.64 g/mol. Its IUPAC name is 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol.

Molecular Properties

Compound Name1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol
PubChem CID89065845
Molecular FormulaC22H48N2O2
Molecular Weight372.64 g/mol
Exact Mass372.37
IUPAC Name1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol
SMILESCCCCCCCCCCC(C)C(O)CNCCCN(C)CC(O)CC
InChIInChI=1S/C22H48N2O2/c1-5-7-8-9-10-11-12-13-15-20(3)22(26)18-23-16-14-17-24(4)19-21(25)6-2/h20-23,25-26H,5-19H2,1-4H3
InChIKeyKXONIEOVAAZJEW-UHFFFAOYSA-N
XLogP4.20
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[bis[2-[(2-hydroxy-3-methyltridecyl)-(2-hydroxytetradecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]tetradecan-2-ol;1-[2-[2-(2-hydroxybutylamino)ethyl-[2-[(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol;1-[2-hydroxybutyl-[2-[2-[(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[(2-hydroxy-3-methyltridecyl)-(2-hydroxytetradecyl)amino]ethyl]amino]ethyl]amino]tetradecan-2-ol;methane
CID 159765487
1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
CID 58527621
1-[butyl(methyl)amino]-3-(propylamino)propan-2-ol
CID 43165832
1-[5-[2-(2-hydroxybutylamino)ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
CID 58527570
1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-(2-hydroxybutylamino)ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethylamino]-3-methyltridecan-2-ol;1-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethyl-[2-[[(4E,6E,8E,10E)-2-hydroxy-3-methyltrideca-4,6,8,10,12-pentaenyl]-(2-hydroxy-3-methyltridecyl)amino]ethyl]amino]ethyl-(2-hydroxybutyl)amino]-3-methyltridecan-2-ol;methane
CID 158596842
1-[6-[2-hydroxynonyl(methyl)amino]hexyl-methylamino]nonan-2-ol
CID 21332463
1-(octadecylamino)butan-2-ol
CID 174541083
1-(12-methyltridecylamino)undecan-2-ol
CID 87220932
1-[butyl(methyl)amino]-3-(propan-2-ylamino)propan-2-ol
CID 43165831
4-methyltricosan-3-ol
CID 171485506
4-methyltetratriacontan-3-ol
CID 170847937
1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethylamino]hexadecan-2-ol;1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol;1-[2-[2-[2-[2-hydroxybutyl-(2-hydroxy-3-methylpentadecyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol;1-[(2-hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol;1-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]hexadecan-2-ol
CID 157389118

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol?
The IUPAC name of 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol (CID 89065845) is 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol.
What is the SMILES notation for 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol?
The canonical SMILES for 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol is CCCCCCCCCCC(C)C(O)CNCCCN(C)CC(O)CC.
What is the InChIKey of 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol?
The InChIKey is KXONIEOVAAZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O2/c1-5-7-8-9-10-11-12-13-15-20(3)22(26)18-23-16-14-17-24(4)19-21(25)6-2/h20-23,25-26H,5-19H2,1-4H3.
What are the key properties of 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol?
1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol has a molecular weight of 372.64 g/mol, XLogP of 4.20, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-hydroxybutyl(methyl)amino]propylamino]-3-methyltridecan-2-ol is sourced from PubChem (CID 89065845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).