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

C13H29NO2 — CID 23423727

IUPAC1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
SMILESCCCCCN(CC(O)CC)CC(O)CC
InChIInChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyNJGOYIWDCISTKJ-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.02
Rot. Bonds10

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

1-[2-hydroxybutyl(pentyl)amino]butan-2-ol (PubChem CID 23423727) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
PubChem CID23423727
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
SMILESCCCCCN(CC(O)CC)CC(O)CC
InChIInChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3
InChIKeyNJGOYIWDCISTKJ-UHFFFAOYSA-N
XLogP2.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.02
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-(dipentylamino)butan-2-ol
CID 21496903
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
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
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
2-(dioctylamino)ethane-1,1-diol
CID 87744502

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol?
The IUPAC name of 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol (CID 23423727) is 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol.
What is the SMILES notation for 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol?
The canonical SMILES for 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol is CCCCCN(CC(O)CC)CC(O)CC.
What is the InChIKey of 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol?
The InChIKey is NJGOYIWDCISTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-4-7-8-9-14(10-12(15)5-2)11-13(16)6-3/h12-13,15-16H,4-11H2,1-3H3.
What are the key properties of 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol?
1-[2-hydroxybutyl(pentyl)amino]butan-2-ol has a molecular weight of 231.38 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxybutyl(pentyl)amino]butan-2-ol is sourced from PubChem (CID 23423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).