methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate

C16H25NO3 — CID 79398224

IUPACmethyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
SMILESCCC(C)Oc1cccc(NC(C)C(C)C(=O)OC)c1
InChIInChI=1S/C16H25NO3/c1-6-11(2)20-15-9-7-8-14(10-15)17-13(4)12(3)16(18)19-5/h7-13,17H,6H2,1-5H3
InChIKeyDHNSVGIABADMOA-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.47
Rot. Bonds7

About methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate

methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate (PubChem CID 79398224) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
PubChem CID79398224
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate
SMILESCCC(C)Oc1cccc(NC(C)C(C)C(=O)OC)c1
InChIInChI=1S/C16H25NO3/c1-6-11(2)20-15-9-7-8-14(10-15)17-13(4)12(3)16(18)19-5/h7-13,17H,6H2,1-5H3
InChIKeyDHNSVGIABADMOA-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911
methyl 2-methyl-3-(3-propan-2-ylanilino)butanoate
CID 79391945
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutan-2-yl)urea
CID 47392478
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17161719
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
2-(3-butan-2-yloxyanilino)-N-methylacetamide
CID 54830374

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate?
The IUPAC name of methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate (CID 79398224) is methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate is CCC(C)Oc1cccc(NC(C)C(C)C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate?
The InChIKey is DHNSVGIABADMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-11(2)20-15-9-7-8-14(10-15)17-13(4)12(3)16(18)19-5/h7-13,17H,6H2,1-5H3.
What are the key properties of methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate?
methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate has a molecular weight of 279.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-butan-2-yloxyanilino)-2-methylbutanoate is sourced from PubChem (CID 79398224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).