1-[2-hydroxypropyl(pentyl)amino]butan-2-ol

C12H27NO2 — CID 23423726

IUPAC1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
SMILESCCCCCN(CC(C)O)CC(O)CC
InChIInChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3
InChIKeyKNAFJKZEKZZHRU-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.63
Rot. Bonds9

About 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol

1-[2-hydroxypropyl(pentyl)amino]butan-2-ol (PubChem CID 23423726) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
PubChem CID23423726
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
SMILESCCCCCN(CC(C)O)CC(O)CC
InChIInChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3
InChIKeyKNAFJKZEKZZHRU-UHFFFAOYSA-N
XLogP1.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.63
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-[2-hydroxybutyl(pentyl)amino]butan-2-ol
CID 23423727
1-(dipentylamino)butan-2-ol
CID 21496903
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
1-[3-(didecylamino)propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890026
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733
1-[butyl(ethyl)amino]butan-2-ol
CID 60885925
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
11-[bis(2-hydroxypropyl)amino]-2-octylundecan-1-ol
CID 173431296
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol (CID 23423726) is 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol is CCCCCN(CC(C)O)CC(O)CC.
What is the InChIKey of 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol?
The InChIKey is KNAFJKZEKZZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-4-6-7-8-13(9-11(3)14)10-12(15)5-2/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol?
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol has a molecular weight of 217.35 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl(pentyl)amino]butan-2-ol is sourced from PubChem (CID 23423726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).