methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate

C13H20N2O2 — CID 43458294

IUPACmethyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
InChIKeyIMFMIJNISZYUSK-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate

methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate (PubChem CID 43458294) has the molecular formula C13H20N2O2 and a molecular weight of 236.32 g/mol. Its IUPAC name is methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
PubChem CID43458294
Molecular FormulaC13H20N2O2
Molecular Weight236.32 g/mol
Exact Mass236.15
IUPAC Namemethyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccc(N)cc1
InChIInChI=1S/C13H20N2O2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
InChIKeyIMFMIJNISZYUSK-UHFFFAOYSA-N
XLogP1.65
TPSA55.56 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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
CID 43383874
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
N'-[(4-aminophenyl)methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 23507168
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
CID 62472398
2-[(4-aminophenyl)methyl-methylamino]ethanol
CID 23507043
4-[3-[(4-fluorophenyl)methyl-methylamino]propyl]aniline
CID 115341840
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate (CID 43458294) is methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ccc(N)cc1.
What is the InChIKey of methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate?
The InChIKey is IMFMIJNISZYUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15(9-3-4-13(16)17-2)10-11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3.
What are the key properties of methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate?
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate has a molecular weight of 236.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 43458294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).