methyl 2-[(4-butan-2-ylanilino)methyl]butanoate

C16H25NO2 — CID 115252982

IUPACmethyl 2-[(4-butan-2-ylanilino)methyl]butanoate
SMILESCCC(CNc1ccc(C(C)CC)cc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-12(3)14-7-9-15(10-8-14)17-11-13(6-2)16(18)19-4/h7-10,12-13,17H,5-6,11H2,1-4H3
InChIKeyPUJVOVFCUBRFFU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[(4-butan-2-ylanilino)methyl]butanoate

methyl 2-[(4-butan-2-ylanilino)methyl]butanoate (PubChem CID 115252982) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-[(4-butan-2-ylanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-butan-2-ylanilino)methyl]butanoate
PubChem CID115252982
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-[(4-butan-2-ylanilino)methyl]butanoate
SMILESCCC(CNc1ccc(C(C)CC)cc1)C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-12(3)14-7-9-15(10-8-14)17-11-13(6-2)16(18)19-4/h7-10,12-13,17H,5-6,11H2,1-4H3
InChIKeyPUJVOVFCUBRFFU-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-butan-2-ylanilino)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(3-ethyl-4-methoxyanilino)methyl]butanoate
CID 115252994
methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]propanoate
CID 168594899
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
2-amino-N-(4-butan-2-ylphenyl)-3-methylpentanamide
CID 43702138
amino 4-butan-2-ylbenzoate
CID 89484351
methyl 2-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]butanoate
CID 115253018
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
4-amino-N-(4-butan-2-ylphenyl)-3-methoxybutanamide
CID 103154546
2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308537
methyl (2S)-2-[(benzhydrylamino)methyl]butanoate
CID 171614012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-butan-2-ylanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(4-butan-2-ylanilino)methyl]butanoate (CID 115252982) is methyl 2-[(4-butan-2-ylanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(4-butan-2-ylanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(4-butan-2-ylanilino)methyl]butanoate is CCC(CNc1ccc(C(C)CC)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-butan-2-ylanilino)methyl]butanoate?
The InChIKey is PUJVOVFCUBRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-12(3)14-7-9-15(10-8-14)17-11-13(6-2)16(18)19-4/h7-10,12-13,17H,5-6,11H2,1-4H3.
What are the key properties of methyl 2-[(4-butan-2-ylanilino)methyl]butanoate?
methyl 2-[(4-butan-2-ylanilino)methyl]butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-butan-2-ylanilino)methyl]butanoate is sourced from PubChem (CID 115252982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).