methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate

C18H21NO3 — CID 58120155

IUPACmethyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1cc(CO)cc(N(C)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-13-4-6-14(7-5-13)11-19(2)17-9-15(12-20)8-16(10-17)18(21)22-3/h4-10,20H,11-12H2,1-3H3
InChIKeyOMWNSHKHUYHGEQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate

methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate (PubChem CID 58120155) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
PubChem CID58120155
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1cc(CO)cc(N(C)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21NO3/c1-13-4-6-14(7-5-13)11-19(2)17-9-15(12-20)8-16(10-17)18(21)22-3/h4-10,20H,11-12H2,1-3H3
InChIKeyOMWNSHKHUYHGEQ-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 161483536
1-(hydroxymethyl)-3-methoxycarbonyl-5-[methyl(sulfino)amino]benzene
CID 174607137
dimethyl 5-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]benzene-1,3-dicarboxylate
CID 27218385
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
CID 58120149
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-(N,4-dimethylanilino)benzoate
CID 11644561
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The IUPAC name of methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate (CID 58120155) is methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The canonical SMILES for methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate is COC(=O)c1cc(CO)cc(N(C)Cc2ccc(C)cc2)c1.
What is the InChIKey of methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The InChIKey is OMWNSHKHUYHGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-6-14(7-5-13)11-19(2)17-9-15(12-20)8-16(10-17)18(21)22-3/h4-10,20H,11-12H2,1-3H3.
What are the key properties of methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate is sourced from PubChem (CID 58120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).