2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol

C22H30ClNO2 — CID 46204807

IUPAC2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1
InChIInChI=1S/C22H30ClNO2/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-26/h6-11,14,25-26H,2-5,12-13,15-16,24H2,1H3
InChIKeyJNWOOPSZDGAJSG-UHFFFAOYSA-N
MW375.94 g/mol
LogP4.35
Rot. Bonds10

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

2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 46204807) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID46204807
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1
InChIInChI=1S/C22H30ClNO2/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-26/h6-11,14,25-26H,2-5,12-13,15-16,24H2,1H3
InChIKeyJNWOOPSZDGAJSG-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol (CID 46204807) is 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol is CCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1.
What is the InChIKey of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is JNWOOPSZDGAJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-2-3-4-5-17-6-8-18(9-7-17)20-11-10-19(21(23)14-20)12-13-22(24,15-25)16-26/h6-11,14,25-26H,2-5,12-13,15-16,24H2,1H3.
What are the key properties of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 375.94 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 46204807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).