(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol

C25H44ClNO2 — CID 98529562

IUPAC(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol
SMILESCCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(Cl)ccc1OC
InChIInChI=1S/C25H44ClNO2/c1-4-6-8-10-12-14-18-27(19-15-13-11-9-7-5-2)21-24(28)23-20-22(26)16-17-25(23)29-3/h16-17,20,24,28H,4-15,18-19,21H2,1-3H3/t24-/m0/s1
InChIKeySJKFTRYJCASSJE-DEOSSOPVSA-N
MW426.09 g/mol
LogP7.41
Rot. Bonds18

About (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol

(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol (PubChem CID 98529562) has the molecular formula C25H44ClNO2 and a molecular weight of 426.09 g/mol. Its IUPAC name is (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol.

Molecular Properties

Compound Name(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol
PubChem CID98529562
Molecular FormulaC25H44ClNO2
Molecular Weight426.09 g/mol
Exact Mass425.31
IUPAC Name(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol
SMILESCCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(Cl)ccc1OC
InChIInChI=1S/C25H44ClNO2/c1-4-6-8-10-12-14-18-27(19-15-13-11-9-7-5-2)21-24(28)23-20-22(26)16-17-25(23)29-3/h16-17,20,24,28H,4-15,18-19,21H2,1-3H3/t24-/m0/s1
InChIKeySJKFTRYJCASSJE-DEOSSOPVSA-N
XLogP7.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(ethyl)amino]-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 82073915
1-(4,7-dichloroquinolin-3-yl)-2-(dihexylamino)ethanol
CID 90669659
(1R)-1-[7-chloro-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dioctylamino)ethanol
CID 98128320
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
2-[butyl(ethyl)amino]-1-(2,4-dichlorophenyl)ethanol
CID 82215902
1-[6-chloro-7-methoxy-2-(4-methoxyphenyl)quinolin-4-yl]-2-(dihexylamino)ethanol
CID 90669178
1-amino-2-(5-chloro-2-methoxyphenyl)octan-3-ol
CID 65190622
(1S)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-ol
CID 97293631
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
2-(4-bromo-2-chlorophenyl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 115833919
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol?
The IUPAC name of (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol (CID 98529562) is (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol.
What is the SMILES notation for (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol?
The canonical SMILES for (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol is CCCCCCCCN(CCCCCCCC)C[C@H](O)c1cc(Cl)ccc1OC.
What is the InChIKey of (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol?
The InChIKey is SJKFTRYJCASSJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H44ClNO2/c1-4-6-8-10-12-14-18-27(19-15-13-11-9-7-5-2)21-24(28)23-20-22(26)16-17-25(23)29-3/h16-17,20,24,28H,4-15,18-19,21H2,1-3H3/t24-/m0/s1.
What are the key properties of (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol?
(1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol has a molecular weight of 426.09 g/mol, XLogP of 7.41, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloro-2-methoxyphenyl)-2-(dioctylamino)ethanol is sourced from PubChem (CID 98529562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).