methyl 3-(2,5-dimethylanilino)propanoate

C12H17NO2 — CID 12999019

IUPACmethyl 3-(2,5-dimethylanilino)propanoate
SMILESCOC(=O)CCNc1cc(C)ccc1C
InChIInChI=1S/C12H17NO2/c1-9-4-5-10(2)11(8-9)13-7-6-12(14)15-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyBKUHYQUVMTXQPO-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.28
Rot. Bonds4

About methyl 3-(2,5-dimethylanilino)propanoate

methyl 3-(2,5-dimethylanilino)propanoate (PubChem CID 12999019) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylanilino)propanoate
PubChem CID12999019
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 3-(2,5-dimethylanilino)propanoate
SMILESCOC(=O)CCNc1cc(C)ccc1C
InChIInChI=1S/C12H17NO2/c1-9-4-5-10(2)11(8-9)13-7-6-12(14)15-3/h4-5,8,13H,6-7H2,1-3H3
InChIKeyBKUHYQUVMTXQPO-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-methylanilino)propanoate
CID 12805940
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
(2,5-dimethylphenyl)-bis(3-methoxy-3-oxopropyl)sulfanium
CID 11015984
N-[2-(2,5-dimethylanilino)ethyl]acetamide
CID 103604085
N-(2-methoxy-5-methylphenyl)-3-(2-methylanilino)propanamide
CID 51159592
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
3-(2,5-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013832
3-(5-chloro-2-methylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 109035268
3-(2,5-dimethylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 109022003
N-(3,5-dichlorophenyl)-3-(2,5-dimethylanilino)propanamide
CID 109035406
methyl 2-(2,4-dimethylanilino)acetate
CID 28564487
2-(2,5-dimethylanilino)-N-(2-methoxyphenyl)acetamide
CID 9079653

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylanilino)propanoate?
The IUPAC name of methyl 3-(2,5-dimethylanilino)propanoate (CID 12999019) is methyl 3-(2,5-dimethylanilino)propanoate.
What is the SMILES notation for methyl 3-(2,5-dimethylanilino)propanoate?
The canonical SMILES for methyl 3-(2,5-dimethylanilino)propanoate is COC(=O)CCNc1cc(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylanilino)propanoate?
The InChIKey is BKUHYQUVMTXQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-4-5-10(2)11(8-9)13-7-6-12(14)15-3/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylanilino)propanoate?
methyl 3-(2,5-dimethylanilino)propanoate has a molecular weight of 207.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylanilino)propanoate is sourced from PubChem (CID 12999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).