ethane;methyl 4-(4-methylanilino)butanoate

C16H29NO2 — CID 170958107

IUPACethane;methyl 4-(4-methylanilino)butanoate
SMILESCC.CC.COC(=O)CCCNc1ccc(C)cc1
InChIInChI=1S/C12H17NO2.2C2H6/c1-10-5-7-11(8-6-10)13-9-3-4-12(14)15-2;2*1-2/h5-8,13H,3-4,9H2,1-2H3;2*1-2H3
InChIKeyXMGNVTYOGMCXDY-UHFFFAOYSA-N
MW267.41 g/mol
LogP4.41
Rot. Bonds5

About ethane;methyl 4-(4-methylanilino)butanoate

ethane;methyl 4-(4-methylanilino)butanoate (PubChem CID 170958107) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is ethane;methyl 4-(4-methylanilino)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(4-methylanilino)butanoate
PubChem CID170958107
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nameethane;methyl 4-(4-methylanilino)butanoate
SMILESCC.CC.COC(=O)CCCNc1ccc(C)cc1
InChIInChI=1S/C12H17NO2.2C2H6/c1-10-5-7-11(8-6-10)13-9-3-4-12(14)15-2;2*1-2/h5-8,13H,3-4,9H2,1-2H3;2*1-2H3
InChIKeyXMGNVTYOGMCXDY-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 4-(4-hexylanilino)butanoate
CID 142177665
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
ethyl 3-(4-methylanilino)propanoate
CID 23052674
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
methyl 6-[4-(cyanomethyl)anilino]hexanoate
CID 82538913
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(4-methylanilino)butanoate?
The IUPAC name of ethane;methyl 4-(4-methylanilino)butanoate (CID 170958107) is ethane;methyl 4-(4-methylanilino)butanoate.
What is the SMILES notation for ethane;methyl 4-(4-methylanilino)butanoate?
The canonical SMILES for ethane;methyl 4-(4-methylanilino)butanoate is CC.CC.COC(=O)CCCNc1ccc(C)cc1.
What is the InChIKey of ethane;methyl 4-(4-methylanilino)butanoate?
The InChIKey is XMGNVTYOGMCXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.2C2H6/c1-10-5-7-11(8-6-10)13-9-3-4-12(14)15-2;2*1-2/h5-8,13H,3-4,9H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 4-(4-methylanilino)butanoate?
ethane;methyl 4-(4-methylanilino)butanoate has a molecular weight of 267.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(4-methylanilino)butanoate is sourced from PubChem (CID 170958107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).