1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol

C28H59NO2 — CID 171814651

IUPAC1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol
SMILESCCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(C)C
InChIInChI=1S/C28H59NO2/c1-5-7-9-11-13-15-17-19-21-23-28(31)25-29(26(3)4)24-27(30)22-20-18-16-14-12-10-8-6-2/h26-28,30-31H,5-25H2,1-4H3
InChIKeyNJYTTYKTLDLXNK-UHFFFAOYSA-N
MW441.79 g/mol
LogP7.87
Rot. Bonds24

About 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol

1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol (PubChem CID 171814651) has the molecular formula C28H59NO2 and a molecular weight of 441.79 g/mol. Its IUPAC name is 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol
PubChem CID171814651
Molecular FormulaC28H59NO2
Molecular Weight441.79 g/mol
Exact Mass441.45
IUPAC Name1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol
SMILESCCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(C)C
InChIInChI=1S/C28H59NO2/c1-5-7-9-11-13-15-17-19-21-23-28(31)25-29(26(3)4)24-27(30)22-20-18-16-14-12-10-8-6-2/h26-28,30-31H,5-25H2,1-4H3
InChIKeyNJYTTYKTLDLXNK-UHFFFAOYSA-N
XLogP7.87
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(1-hydroxyethyl)amino]hexadecan-2-ol
CID 57193035
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
tetratetracontan-22-ol
CID 91434437
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
2-methylundecan-5-ol
CID 544080

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol?
The IUPAC name of 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol (CID 171814651) is 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol.
What is the SMILES notation for 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol?
The canonical SMILES for 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol is CCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCC)C(C)C.
What is the InChIKey of 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol?
The InChIKey is NJYTTYKTLDLXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO2/c1-5-7-9-11-13-15-17-19-21-23-28(31)25-29(26(3)4)24-27(30)22-20-18-16-14-12-10-8-6-2/h26-28,30-31H,5-25H2,1-4H3.
What are the key properties of 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol?
1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol has a molecular weight of 441.79 g/mol, XLogP of 7.87, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxydodecyl(propan-2-yl)amino]tridecan-2-ol is sourced from PubChem (CID 171814651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).