1-[butyl(dodecyl)amino]dodecan-3-ol

C28H59NO — CID 175014380

IUPAC1-[butyl(dodecyl)amino]dodecan-3-ol
SMILESCCCCCCCCCCCCN(CCCC)CCC(O)CCCCCCCCC
InChIInChI=1S/C28H59NO/c1-4-7-10-12-14-15-16-18-20-22-26-29(25-9-6-3)27-24-28(30)23-21-19-17-13-11-8-5-2/h28,30H,4-27H2,1-3H3
InChIKeyJKGYUPHXGYPLHX-UHFFFAOYSA-N
MW425.79 g/mol
LogP8.90
Rot. Bonds25

About 1-[butyl(dodecyl)amino]dodecan-3-ol

1-[butyl(dodecyl)amino]dodecan-3-ol (PubChem CID 175014380) has the molecular formula C28H59NO and a molecular weight of 425.79 g/mol. Its IUPAC name is 1-[butyl(dodecyl)amino]dodecan-3-ol.

Molecular Properties

Compound Name1-[butyl(dodecyl)amino]dodecan-3-ol
PubChem CID175014380
Molecular FormulaC28H59NO
Molecular Weight425.79 g/mol
Exact Mass425.46
IUPAC Name1-[butyl(dodecyl)amino]dodecan-3-ol
SMILESCCCCCCCCCCCCN(CCCC)CCC(O)CCCCCCCCC
InChIInChI=1S/C28H59NO/c1-4-7-10-12-14-15-16-18-20-22-26-29(25-9-6-3)27-24-28(30)23-21-19-17-13-11-8-5-2/h28,30H,4-27H2,1-3H3
InChIKeyJKGYUPHXGYPLHX-UHFFFAOYSA-N
XLogP8.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(diethylamino)octan-3-ol
CID 79086680
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
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
tetratetracontan-22-ol
CID 91434437
icosane-5,11-diol
CID 170722582

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(dodecyl)amino]dodecan-3-ol?
The IUPAC name of 1-[butyl(dodecyl)amino]dodecan-3-ol (CID 175014380) is 1-[butyl(dodecyl)amino]dodecan-3-ol.
What is the SMILES notation for 1-[butyl(dodecyl)amino]dodecan-3-ol?
The canonical SMILES for 1-[butyl(dodecyl)amino]dodecan-3-ol is CCCCCCCCCCCCN(CCCC)CCC(O)CCCCCCCCC.
What is the InChIKey of 1-[butyl(dodecyl)amino]dodecan-3-ol?
The InChIKey is JKGYUPHXGYPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59NO/c1-4-7-10-12-14-15-16-18-20-22-26-29(25-9-6-3)27-24-28(30)23-21-19-17-13-11-8-5-2/h28,30H,4-27H2,1-3H3.
What are the key properties of 1-[butyl(dodecyl)amino]dodecan-3-ol?
1-[butyl(dodecyl)amino]dodecan-3-ol has a molecular weight of 425.79 g/mol, XLogP of 8.90, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(dodecyl)amino]dodecan-3-ol is sourced from PubChem (CID 175014380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).