1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol

C24H40N2O4 — CID 13388433

IUPAC1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCCCCNCC(O)COc1ccc(OCC(O)CNCCCC)c2c1CC=CC2
InChIInChI=1S/C24H40N2O4/c1-3-5-13-25-15-19(27)17-29-23-11-12-24(22-10-8-7-9-21(22)23)30-18-20(28)16-26-14-6-4-2/h7-8,11-12,19-20,25-28H,3-6,9-10,13-18H2,1-2H3
InChIKeyALTRNLKUKUGJJC-UHFFFAOYSA-N
MW420.59 g/mol
LogP2.60
Rot. Bonds16

About 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol

1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 13388433) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID13388433
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol
SMILESCCCCNCC(O)COc1ccc(OCC(O)CNCCCC)c2c1CC=CC2
InChIInChI=1S/C24H40N2O4/c1-3-5-13-25-15-19(27)17-29-23-11-12-24(22-10-8-7-9-21(22)23)30-18-20(28)16-26-14-6-4-2/h7-8,11-12,19-20,25-28H,3-6,9-10,13-18H2,1-2H3
InChIKeyALTRNLKUKUGJJC-UHFFFAOYSA-N
XLogP2.60
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(1-bromonaphthalen-2-yl)oxy-3-(butylamino)propan-2-ol
CID 27269374
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
CID 13323732
1-(2,5-dichlorophenoxy)-3-(hexylamino)propan-2-ol
CID 60635678
1-(2,6-dimethylphenoxy)-3-(pentylamino)propan-2-ol
CID 60633323
1-(butylamino)-3-(2-phenylquinolin-4-yl)oxypropan-2-ol
CID 18432972
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
(E)-but-2-enedioic acid;bis(1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone)
CID 6448830
but-2-enedioate;1-[4-[3-(butylamino)-2-hydroxypropoxy]-3-(propoxymethyl)phenyl]ethanone
CID 53428048
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol (CID 13388433) is 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol is CCCCNCC(O)COc1ccc(OCC(O)CNCCCC)c2c1CC=CC2.
What is the InChIKey of 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is ALTRNLKUKUGJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-3-5-13-25-15-19(27)17-29-23-11-12-24(22-10-8-7-9-21(22)23)30-18-20(28)16-26-14-6-4-2/h7-8,11-12,19-20,25-28H,3-6,9-10,13-18H2,1-2H3.
What are the key properties of 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol?
1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 420.59 g/mol, XLogP of 2.60, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-[[4-[3-(butylamino)-2-hydroxypropoxy]-5,8-dihydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 13388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).