1-[butyl(decoxymethyl)amino]dodecan-2-ol

C27H57NO2 — CID 170126439

IUPAC1-[butyl(decoxymethyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCOCN(CCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C27H57NO2/c1-4-7-10-12-14-16-18-20-22-27(29)25-28(23-9-6-3)26-30-24-21-19-17-15-13-11-8-5-2/h27,29H,4-26H2,1-3H3
InChIKeyYRASWRYXXNUMQK-UHFFFAOYSA-N
MW427.76 g/mol
LogP8.10
Rot. Bonds25

About 1-[butyl(decoxymethyl)amino]dodecan-2-ol

1-[butyl(decoxymethyl)amino]dodecan-2-ol (PubChem CID 170126439) has the molecular formula C27H57NO2 and a molecular weight of 427.76 g/mol. Its IUPAC name is 1-[butyl(decoxymethyl)amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[butyl(decoxymethyl)amino]dodecan-2-ol
PubChem CID170126439
Molecular FormulaC27H57NO2
Molecular Weight427.76 g/mol
Exact Mass427.44
IUPAC Name1-[butyl(decoxymethyl)amino]dodecan-2-ol
SMILESCCCCCCCCCCOCN(CCCC)CC(O)CCCCCCCCCC
InChIInChI=1S/C27H57NO2/c1-4-7-10-12-14-16-18-20-22-27(29)25-28(23-9-6-3)26-30-24-21-19-17-15-13-11-8-5-2/h27,29H,4-26H2,1-3H3
InChIKeyYRASWRYXXNUMQK-UHFFFAOYSA-N
XLogP8.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.76
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
1-[3-[[3,5-bis[3-[bis(2-hydroxydodecyl)amino]propoxymethyl]phenyl]methoxy]propyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171658636
12-(7-hydroxydodecoxy)dodecan-6-ol
CID 90689628
1-[butyl(dodecyl)amino]dodecan-3-ol
CID 175014380
1-[2-hydroxydodecyl-(5-methoxy-4-methylhexyl)amino]dodecan-2-ol
CID 139352416
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[2-hydroxyethyl(2-hydroxyoctyl)amino]octan-2-ol
CID 101275199

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(decoxymethyl)amino]dodecan-2-ol?
The IUPAC name of 1-[butyl(decoxymethyl)amino]dodecan-2-ol (CID 170126439) is 1-[butyl(decoxymethyl)amino]dodecan-2-ol.
What is the SMILES notation for 1-[butyl(decoxymethyl)amino]dodecan-2-ol?
The canonical SMILES for 1-[butyl(decoxymethyl)amino]dodecan-2-ol is CCCCCCCCCCOCN(CCCC)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[butyl(decoxymethyl)amino]dodecan-2-ol?
The InChIKey is YRASWRYXXNUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NO2/c1-4-7-10-12-14-16-18-20-22-27(29)25-28(23-9-6-3)26-30-24-21-19-17-15-13-11-8-5-2/h27,29H,4-26H2,1-3H3.
What are the key properties of 1-[butyl(decoxymethyl)amino]dodecan-2-ol?
1-[butyl(decoxymethyl)amino]dodecan-2-ol has a molecular weight of 427.76 g/mol, XLogP of 8.10, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(decoxymethyl)amino]dodecan-2-ol is sourced from PubChem (CID 170126439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).