methyl 4-[4-(dimethylamino)anilino]butanoate

C13H20N2O2 — CID 43617051

IUPACmethyl 4-[4-(dimethylamino)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(N(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-15(2)12-8-6-11(7-9-12)14-10-4-5-13(16)17-3/h6-9,14H,4-5,10H2,1-3H3
InChIKeyJGPRSMCKNNIITR-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.12
Rot. Bonds6

About methyl 4-[4-(dimethylamino)anilino]butanoate

methyl 4-[4-(dimethylamino)anilino]butanoate (PubChem CID 43617051) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)anilino]butanoate
PubChem CID43617051
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Namemethyl 4-[4-(dimethylamino)anilino]butanoate
SMILESCOC(=O)CCCNc1ccc(N(C)C)cc1
InChIInChI=1S/C13H20N2O2/c1-15(2)12-8-6-11(7-9-12)14-10-4-5-13(16)17-3/h6-9,14H,4-5,10H2,1-3H3
InChIKeyJGPRSMCKNNIITR-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
methyl 4-(4-methylsulfonylanilino)butanoate
CID 43216471
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
1-N-[3-(2-methoxyethoxy)propyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103409400
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
methyl 4-(4-hexylanilino)butanoate
CID 142177665
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
sodium;hydride;4-[(6-methoxy-6-oxohexyl)amino]benzoic acid
CID 173439901
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)anilino]butanoate?
The IUPAC name of methyl 4-[4-(dimethylamino)anilino]butanoate (CID 43617051) is methyl 4-[4-(dimethylamino)anilino]butanoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)anilino]butanoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)anilino]butanoate is COC(=O)CCCNc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[4-(dimethylamino)anilino]butanoate?
The InChIKey is JGPRSMCKNNIITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15(2)12-8-6-11(7-9-12)14-10-4-5-13(16)17-3/h6-9,14H,4-5,10H2,1-3H3.
What are the key properties of methyl 4-[4-(dimethylamino)anilino]butanoate?
methyl 4-[4-(dimethylamino)anilino]butanoate has a molecular weight of 236.32 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)anilino]butanoate is sourced from PubChem (CID 43617051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).