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

C22H31NO3 — CID 11660437

IUPAC2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1
InChIInChI=1S/C22H31NO3/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3
InChIKeyVBBNWIOFSLPDPL-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.46
Rot. Bonds10

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

2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 11660437) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol
PubChem CID11660437
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol
SMILESCCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1
InChIInChI=1S/C22H31NO3/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3
InChIKeyVBBNWIOFSLPDPL-UHFFFAOYSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.46
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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Related Compounds

2-Amino-2-(2-(4-(heptyloxy)-3-(trifluoromethyl)phenyl)ethyl)-1,3-propanediol
CID 16129483
CID 53234284
CID 53234284
(6-Propoxy-2-naphthyl)-2-aminopropane
CID 44590295
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
2-Amino-4-(4''-butoxy-3''-fluorobiphenyl-4-yl)-2-(phosphoryloxymethyl)butanol
CID 11647892
[(1R,3S)-1-amino-3-[(6S)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877404
[(1R,3S)-1-amino-3-[(6R)-6-[2-(3-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877582
[(1R,3S)-1-amino-3-[(6S)-6-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162643226
[(1R,3S)-1-amino-3-[6-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162665086
[(1R,3S)-1-amino-3-[6-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162667046
[(1R,3S)-1-amino-3-[(6R)-6-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 162670374

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol (CID 11660437) is 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol is CCCCOc1ccc(-c2ccc(CCC(N)(CO)CO)cc2)c(C)c1.
What is the InChIKey of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is VBBNWIOFSLPDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-4-13-26-20-9-10-21(17(2)14-20)19-7-5-18(6-8-19)11-12-22(23,15-24)16-25/h5-10,14,24-25H,3-4,11-13,15-16,23H2,1-2H3.
What are the key properties of 2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(4-butoxy-2-methylphenyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 357.49 g/mol, XLogP of 3.46, 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-methylphenyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 11660437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).