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

C21H28FNO3 — CID 11537801

IUPAC2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1F
InChIInChI=1S/C21H28FNO3/c1-2-3-12-26-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-25/h4-9,13,24-25H,2-3,10-12,14-15,23H2,1H3
InChIKeyFMQCWSHWOJFCAN-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.29
Rot. Bonds10

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

2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 11537801) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID11537801
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1F
InChIInChI=1S/C21H28FNO3/c1-2-3-12-26-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-25/h4-9,13,24-25H,2-3,10-12,14-15,23H2,1H3
InChIKeyFMQCWSHWOJFCAN-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol (CID 11537801) is 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol is CCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)cc1F.
What is the InChIKey of 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is FMQCWSHWOJFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-2-3-12-26-20-9-8-18(13-19(20)22)17-6-4-16(5-7-17)10-11-21(23,14-24)15-25/h4-9,13,24-25H,2-3,10-12,14-15,23H2,1H3.
What are the key properties of 2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-butoxy-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 361.46 g/mol, XLogP of 3.29, 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-3-fluorophenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 11537801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).