[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate

C19H31NO3 — CID 46007343

IUPAC[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1C)CC(C)C
InChIInChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3
InChIKeyQWFRPQOCKFZXJF-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.16
Rot. Bonds10

About [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate

[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate (PubChem CID 46007343) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
PubChem CID46007343
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1ccccc1C)CC(C)C
InChIInChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3
InChIKeyQWFRPQOCKFZXJF-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-hydroxy-3-[2-methoxyethyl-[(2-methylphenyl)methyl]amino]propyl] butanoate
CID 93162735
[2-hydroxy-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42682150
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
[2-hydroxy-3-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate
CID 42836939
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
[(2S)-3-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93147400
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717323
(2R)-1-[(2-methylphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93162759
[3-[benzyl-[(3-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46007143
[3-[(2-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-2-hydroxypropyl] butanoate
CID 46014189

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The IUPAC name of [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate (CID 46007343) is [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate.
What is the SMILES notation for [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The canonical SMILES for [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate is CCCC(=O)OCC(O)CN(Cc1ccccc1C)CC(C)C.
What is the InChIKey of [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
The InChIKey is QWFRPQOCKFZXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-8-19(22)23-14-18(21)13-20(11-15(2)3)12-17-10-7-6-9-16(17)4/h6-7,9-10,15,18,21H,5,8,11-14H2,1-4H3.
What are the key properties of [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate?
[2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate has a molecular weight of 321.46 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(2-methylphenyl)methyl-(2-methylpropyl)amino]propyl] butanoate is sourced from PubChem (CID 46007343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).