1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid

C34H57NO4 — CID 70496276

IUPAC1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
SMILESCC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h2-17H2,1H3,(H,19,20);3-9,12,14,17-18H,10-11H2,1-2H3
InChIKeyUIPYXAJTFDIDDN-UHFFFAOYSA-N
MW543.83 g/mol
LogP8.91
Rot. Bonds22

About 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid (PubChem CID 70496276) has the molecular formula C34H57NO4 and a molecular weight of 543.83 g/mol. Its IUPAC name is 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid.

Molecular Properties

Compound Name1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
PubChem CID70496276
Molecular FormulaC34H57NO4
Molecular Weight543.83 g/mol
Exact Mass543.43
IUPAC Name1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
SMILESCC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C16H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h2-17H2,1H3,(H,19,20);3-9,12,14,17-18H,10-11H2,1-2H3
InChIKeyUIPYXAJTFDIDDN-UHFFFAOYSA-N
XLogP8.91
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
N',3-dihydroxy-4-naphthalen-1-yloxybutanimidamide;octadecanoic acid
CID 173408797
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185
(2R)-1-[[(2R)-1-aminopropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 18599941
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
methyl 3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanoate
CID 15578577
1-(1-chloro-3-naphthalen-1-yloxypropan-2-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172990289

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid?
The IUPAC name of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid (CID 70496276) is 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid.
What is the SMILES notation for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid?
The canonical SMILES for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid is CC(C)NCC(O)COc1cccc2ccccc12.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid?
The InChIKey is UIPYXAJTFDIDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C16H21NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h2-17H2,1H3,(H,19,20);3-9,12,14,17-18H,10-11H2,1-2H3.
What are the key properties of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid?
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid has a molecular weight of 543.83 g/mol, XLogP of 8.91, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid is sourced from PubChem (CID 70496276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).