methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate

C13H19NO3 — CID 62535082

IUPACmethyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
SMILESCOCC(C)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-11(13(15)17-4)5-6-12(9)14-10(2)8-16-3/h5-7,10,14H,8H2,1-4H3
InChIKeyDXMYXNNZAQLVMD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.23
Rot. Bonds5

About methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate

methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate (PubChem CID 62535082) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
PubChem CID62535082
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
SMILESCOCC(C)Nc1ccc(C(=O)OC)cc1C
InChIInChI=1S/C13H19NO3/c1-9-7-11(13(15)17-4)5-6-12(9)14-10(2)8-16-3/h5-7,10,14H,8H2,1-4H3
InChIKeyDXMYXNNZAQLVMD-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
methyl 3-(1-methoxypropan-2-ylamino)benzoate
CID 62536226
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
methyl 4-[1-(5-bromothiophen-2-yl)ethylamino]-3-methylbenzoate
CID 61000927
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
N-[(2R)-1-methoxypropan-2-yl]-3,4-dimethylbenzamide
CID 5390617

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate (CID 62535082) is methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate is COCC(C)Nc1ccc(C(=O)OC)cc1C.
What is the InChIKey of methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate?
The InChIKey is DXMYXNNZAQLVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-7-11(13(15)17-4)5-6-12(9)14-10(2)8-16-3/h5-7,10,14H,8H2,1-4H3.
What are the key properties of methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate?
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate has a molecular weight of 237.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate is sourced from PubChem (CID 62535082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).