2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol

C21H27F2NO3 — CID 46201887

IUPAC2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)CO)cc2)cc1F
InChIInChI=1S/C21H27F2NO3/c1-2-3-10-27-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-26/h4-7,11-12,25-26H,2-3,8-10,13-14,24H2,1H3
InChIKeyOZWKWWBMNBOSRJ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.43
Rot. Bonds10

About 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 46201887) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID46201887
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)CO)cc2)cc1F
InChIInChI=1S/C21H27F2NO3/c1-2-3-10-27-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-26/h4-7,11-12,25-26H,2-3,8-10,13-14,24H2,1H3
InChIKeyOZWKWWBMNBOSRJ-UHFFFAOYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-1,3-propanediol
CID 16129483
CID 53234284
CID 53234284
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
2-Amino-4-(4''-butoxybiphenyl-4-yl)-2-(hydroxymethyl)butyl dihydrogen phosphate
CID 46204811
[2-Amino-4-[4-(4-butoxy-2-fluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate;hydrofluoride
CID 46885916
O-(p-trifluoromethyl)benzyl-tyramine
CID 11565589
Mao-B-IN-27
CID 11580776
2-Amino-4-(4''-butoxy-3''-fluorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 11647892
Amiselimod Hydrochloride
CID 67418070
4a(2)-Butyl-4-ethoxy-2,3-difluoro-1,1a(2)-biphenyl
CID 60015136
[2-Amino-4-[4-(4-butoxy-2,5-difluorophenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46205132
2-Amino-4-(4''-phenoxybiphenyl-4-yl)-2-(phosphoryloxymethyl)-butanol
CID 46205453

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol (CID 46201887) is 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol is CCCCOc1cc(F)c(-c2ccc(CCC(N)(CO)CO)cc2)cc1F.
What is the InChIKey of 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is OZWKWWBMNBOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO3/c1-2-3-10-27-20-12-18(22)17(11-19(20)23)16-6-4-15(5-7-16)8-9-21(24,13-25)14-26/h4-7,11-12,25-26H,2-3,8-10,13-14,24H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 379.45 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(4-butoxy-2,5-difluorophenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46201887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).