2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol

C38H46FNO3 — CID 19862670

IUPAC2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
SMILESCCC(COCCCCCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c(F)c1)c1ccccc1
InChIInChI=1S/C38H46FNO3/c1-2-33(34-20-12-7-13-21-34)30-42-25-15-4-3-14-24-40(27-31-16-8-5-9-17-31)28-37(41)35-22-23-38(36(39)26-35)43-29-32-18-10-6-11-19-32/h5-13,16-23,26,33,37,41H,2-4,14-15,24-25,27-30H2,1H3
InChIKeyVVUGNLKXYRSHMY-UHFFFAOYSA-N
MW583.79 g/mol
LogP8.71
Rot. Bonds19

About 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol

2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol (PubChem CID 19862670) has the molecular formula C38H46FNO3 and a molecular weight of 583.79 g/mol. Its IUPAC name is 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
PubChem CID19862670
Molecular FormulaC38H46FNO3
Molecular Weight583.79 g/mol
Exact Mass583.35
IUPAC Name2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
SMILESCCC(COCCCCCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c(F)c1)c1ccccc1
InChIInChI=1S/C38H46FNO3/c1-2-33(34-20-12-7-13-21-34)30-42-25-15-4-3-14-24-40(27-31-16-8-5-9-17-31)28-37(41)35-22-23-38(36(39)26-35)43-29-32-18-10-6-11-19-32/h5-13,16-23,26,33,37,41H,2-4,14-15,24-25,27-30H2,1H3
InChIKeyVVUGNLKXYRSHMY-UHFFFAOYSA-N
XLogP8.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methyl]methanesulfonamide
CID 19862674
3-[3-[benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]amino]propyl]benzamide
CID 10393807
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
CID 70494971
(1R)-2-amino-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 68939021
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
1-[benzyl-[2-[6-(2-ethoxyphenoxy)hexoxy]ethyl]amino]-3-(2-ethoxyphenoxy)propan-2-ol
CID 58466439
N-[5-[(1S)-2-[benzyl-[6-[4-[3-(tert-butylsulfamoyl)phenyl]but-3-ynoxy]hexyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87899517
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 112510192
(1R)-2-azido-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 86605117
4-[2-[benzyl-[6-(4-cyclohexa-1,5-dien-1-ylbutoxy)hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 131974290
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol (CID 19862670) is 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol is CCC(COCCCCCCN(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c(F)c1)c1ccccc1.
What is the InChIKey of 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is VVUGNLKXYRSHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FNO3/c1-2-33(34-20-12-7-13-21-34)30-42-25-15-4-3-14-24-40(27-31-16-8-5-9-17-31)28-37(41)35-22-23-38(36(39)26-35)43-29-32-18-10-6-11-19-32/h5-13,16-23,26,33,37,41H,2-4,14-15,24-25,27-30H2,1H3.
What are the key properties of 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol?
2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 583.79 g/mol, XLogP of 8.71, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[6-(2-phenylbutoxy)hexyl]amino]-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 19862670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).