2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol

C22H31NO2 — CID 143349364

IUPAC2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCCCc2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C22H31NO2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)14-15-22(23,16-24)17-25/h6-13,24-25H,2-5,14-17,23H2,1H3
InChIKeyIKUQYDOLHDLGIY-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.18
Rot. Bonds10

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

2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 143349364) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
PubChem CID143349364
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
SMILESCc1ccc(CCCCc2ccc(CCC(N)(CO)CO)cc2)cc1
InChIInChI=1S/C22H31NO2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)14-15-22(23,16-24)17-25/h6-13,24-25H,2-5,14-17,23H2,1H3
InChIKeyIKUQYDOLHDLGIY-UHFFFAOYSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.18
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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Related Compounds

2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
(2R)-2-amino-2-(fluoromethyl)-4-(4-methylphenyl)butan-1-ol
CID 67121715
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-[3-(4-heptylphenyl)propyl]propane-1,3-diol;hydrochloride
CID 45264761
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;propanoate;hydrochloride
CID 131731260
1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
CID 11623891
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
CID 89278572

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol (CID 143349364) is 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol is Cc1ccc(CCCCc2ccc(CCC(N)(CO)CO)cc2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is IKUQYDOLHDLGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-18-6-8-19(9-7-18)4-2-3-5-20-10-12-21(13-11-20)14-15-22(23,16-24)17-25/h6-13,24-25H,2-5,14-17,23H2,1H3.
What are the key properties of 2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 341.50 g/mol, XLogP of 3.18, 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-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 143349364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).