methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate

C16H20N2O3 — CID 111974653

IUPACmethyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNCC(O)c2ccccc2C)c[nH]1
InChIInChI=1S/C16H20N2O3/c1-11-5-3-4-6-13(11)15(19)10-17-8-12-7-14(18-9-12)16(20)21-2/h3-7,9,15,17-19H,8,10H2,1-2H3
InChIKeyZVEYZXHJIJUHAO-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.93
Rot. Bonds6

About methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 111974653) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID111974653
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CNCC(O)c2ccccc2C)c[nH]1
InChIInChI=1S/C16H20N2O3/c1-11-5-3-4-6-13(11)15(19)10-17-8-12-7-14(18-9-12)16(20)21-2/h3-7,9,15,17-19H,8,10H2,1-2H3
InChIKeyZVEYZXHJIJUHAO-UHFFFAOYSA-N
XLogP1.93
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111916640
methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
2-[(2-methoxyphenyl)methylamino]-1-(2-methylphenyl)ethanol
CID 111118595
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118631
1-(2-methylphenyl)-2-(thiophen-3-ylmethylamino)ethanol
CID 111118599
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738
2-(1H-imidazol-2-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118678
methyl (3R)-3-hydroxy-3-(2-methylphenyl)propanoate;hydrochloride
CID 54593844
ethane;methyl 3-hydroxy-3-(2-methylphenyl)propanoate
CID 144861707
2-[(5-methylfuran-2-yl)methylamino]-1-(2-methylphenyl)ethanol
CID 111118617
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3,5-dimethylbenzamide
CID 111119847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate (CID 111974653) is methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CNCC(O)c2ccccc2C)c[nH]1.
What is the InChIKey of methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZVEYZXHJIJUHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-5-3-4-6-13(11)15(19)10-17-8-12-7-14(18-9-12)16(20)21-2/h3-7,9,15,17-19H,8,10H2,1-2H3.
What are the key properties of methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-hydroxy-2-(2-methylphenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 111974653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).