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

C22H31Cl2NO2 — CID 46204806

IUPAC2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H30ClNO2.ClH/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;1H
InChIKeyRBOWUMXMBTYQRS-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.78
Rot. Bonds10

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

2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 46204806) has the molecular formula C22H31Cl2NO2 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID46204806
Molecular FormulaC22H31Cl2NO2
Molecular Weight412.40 g/mol
Exact Mass411.17
IUPAC Name2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1.Cl
InChIInChI=1S/C22H30ClNO2.ClH/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;1H
InChIKeyRBOWUMXMBTYQRS-UHFFFAOYSA-N
XLogP4.78
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride 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-4-[2-chloro-4-(4-pentylphenyl)phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 46204808
2-Amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46204807
2-Amino-2-[2-[4-(4-bromo-2-fluorophenyl)-2-chlorophenyl]ethyl]propane-1,3-diol
CID 57624580
(1R)-1-amino-3-(3-chloro-2-fluorophenyl)-4-(2-chlorophenyl)-3-methylbutan-1-ol
CID 67672750
2-Amino-4-[2-chloro-4-(2-fluorophenyl)phenyl]-3-ethenyl-2-(hydroxymethyl)hexanoic acid
CID 118279802
2-[(2R)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]-2-ethylpropane-1,3-diol
CID 130194058
2-Amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2-methylpropan-1-ol
CID 165979860
2-Amino-2-hydroxymethyl-8-chloro-1,2,3,4-tetrahydronaphthalene
CID 10013390
2-Amino-2-[2-(4'-hexylbiphenyl-4-yl)-ethyl]propane-1,3-diol
CID 11416957
2-Amino-2-[2-[4-(4-butylphenyl)phenyl]ethyl]propane-1,3-diol
CID 11508157
2-Amino-2-[2-(4-phenylphenyl)ethyl]propane-1,3-diol
CID 11514583
2-Amino-2-[2-[4-(4-octylphenyl)phenyl]ethyl]propane-1,3-diol
CID 11567162

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 46204806) is 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is CCCCCc1ccc(-c2ccc(CCC(N)(CO)CO)c(Cl)c2)cc1.Cl.
What is the InChIKey of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is RBOWUMXMBTYQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2.ClH/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;1H.
What are the key properties of 2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 412.40 g/mol, XLogP of 4.78, 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;hydrochloride is sourced from PubChem (CID 46204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).