3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid

C21H37NO5 — CID 173440308

IUPAC3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCN(Cc1ccccc1)CC(O)CO
InChIInChI=1S/C18H31NO2.C3H6O3/c1-2-3-4-5-6-10-13-19(15-18(21)16-20)14-17-11-8-7-9-12-17;1-2(4)3(5)6/h7-9,11-12,18,20-21H,2-6,10,13-16H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyMZONRTDGVIOHSY-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.65
Rot. Bonds13

About 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid

3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid (PubChem CID 173440308) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
PubChem CID173440308
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCN(Cc1ccccc1)CC(O)CO
InChIInChI=1S/C18H31NO2.C3H6O3/c1-2-3-4-5-6-10-13-19(15-18(21)16-20)14-17-11-8-7-9-12-17;1-2(4)3(5)6/h7-9,11-12,18,20-21H,2-6,10,13-16H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyMZONRTDGVIOHSY-UHFFFAOYSA-N
XLogP2.65
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
N,N-dibenzyldodecan-1-amine
CID 11508874
2-[benzyl(nonyl)amino]ethanol
CID 63469962
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
N-benzyl-N-propylhexan-1-amine
CID 123983090
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
CID 18944409
1-[3-aminopropyl(benzyl)amino]butan-2-ol
CID 107367330
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
(2R)-3-[dodecyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 98095005
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457
N-benzyl-N-butyl-3-methylbutan-1-amine
CID 21355603

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid?
The IUPAC name of 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid (CID 173440308) is 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid.
What is the SMILES notation for 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid?
The canonical SMILES for 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCN(Cc1ccccc1)CC(O)CO.
What is the InChIKey of 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid?
The InChIKey is MZONRTDGVIOHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2.C3H6O3/c1-2-3-4-5-6-10-13-19(15-18(21)16-20)14-17-11-8-7-9-12-17;1-2(4)3(5)6/h7-9,11-12,18,20-21H,2-6,10,13-16H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid?
3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid has a molecular weight of 383.53 g/mol, XLogP of 2.65, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid is sourced from PubChem (CID 173440308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).