methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate

C16H25NO3 — CID 63039713

IUPACmethyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCOc1ccc(C)cc1C)NC(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)17-14(16(18)19-5)8-9-20-15-7-6-12(3)10-13(15)4/h6-7,10-11,14,17H,8-9H2,1-5H3
InChIKeyLKVMNQWOMZQCQG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.61
Rot. Bonds7

About methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate

methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate (PubChem CID 63039713) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
PubChem CID63039713
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCOc1ccc(C)cc1C)NC(C)C
InChIInChI=1S/C16H25NO3/c1-11(2)17-14(16(18)19-5)8-9-20-15-7-6-12(3)10-13(15)4/h6-7,10-11,14,17H,8-9H2,1-5H3
InChIKeyLKVMNQWOMZQCQG-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63033342
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728
ethyl 4-(2,4-dimethylphenoxy)-2-(ethylamino)butanoate
CID 63038782
4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
CID 63039053
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839
ethyl 4-(2-methoxyphenoxy)-2-(propan-2-ylamino)butanoate
CID 63039911
N-(3-aminobutyl)-3-(2,4-dimethylphenoxy)propanamide;hydrochloride
CID 119497520
1-(3-bromobutoxy)-2,4-dimethylbenzene
CID 141270255
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
4-(2,4-dimethylphenoxy)-2-ethylbutanoic acid
CID 112511294
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate (CID 63039713) is methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCOc1ccc(C)cc1C)NC(C)C.
What is the InChIKey of methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate?
The InChIKey is LKVMNQWOMZQCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)17-14(16(18)19-5)8-9-20-15-7-6-12(3)10-13(15)4/h6-7,10-11,14,17H,8-9H2,1-5H3.
What are the key properties of methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate?
methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenoxy)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63039713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).