methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate

C19H23NO4 — CID 3810253

IUPACmethyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC(O)COCc2ccccc2)cc1
InChIInChI=1S/C19H23NO4/c1-20(17-10-8-16(9-11-17)19(22)23-2)12-18(21)14-24-13-15-6-4-3-5-7-15/h3-11,18,21H,12-14H2,1-2H3
InChIKeyNWRQVEBBTAHRRK-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.49
Rot. Bonds8

About methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate

methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate (PubChem CID 3810253) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
PubChem CID3810253
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)CC(O)COCc2ccccc2)cc1
InChIInChI=1S/C19H23NO4/c1-20(17-10-8-16(9-11-17)19(22)23-2)12-18(21)14-24-13-15-6-4-3-5-7-15/h3-11,18,21H,12-14H2,1-2H3
InChIKeyNWRQVEBBTAHRRK-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-methylamino]benzoate
CID 3744499
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
(2R)-1-(4-fluoro-N-methylanilino)-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 52528617
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
methyl 4-[[2-cyano-2-(dimethylamino)ethoxy]methyl]benzoate
CID 142227871
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
6-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]-1-methylpyridin-2-one
CID 124721801
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
3-(3-acetylphenyl)-1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-1-methylurea
CID 52511984

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate?
The IUPAC name of methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate (CID 3810253) is methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate?
The canonical SMILES for methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate is COC(=O)c1ccc(N(C)CC(O)COCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate?
The InChIKey is NWRQVEBBTAHRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20(17-10-8-16(9-11-17)19(22)23-2)12-18(21)14-24-13-15-6-4-3-5-7-15/h3-11,18,21H,12-14H2,1-2H3.
What are the key properties of methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate?
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate has a molecular weight of 329.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate is sourced from PubChem (CID 3810253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).