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

C14H22N2O2 — CID 43383874

IUPACmethyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
SMILESCCN(CCCC(=O)OC)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N2O2/c1-3-16(10-4-5-14(17)18-2)11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11,15H2,1-2H3
InChIKeyXPZJDIZQIWNLFO-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.04
Rot. Bonds7

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

methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate (PubChem CID 43383874) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
PubChem CID43383874
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate
SMILESCCN(CCCC(=O)OC)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N2O2/c1-3-16(10-4-5-14(17)18-2)11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11,15H2,1-2H3
InChIKeyXPZJDIZQIWNLFO-UHFFFAOYSA-N
XLogP2.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.04
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-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 3-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]propanoate
CID 110008646
methyl 4-aminobutanoate;methyl 4-(dibenzylamino)butanoate
CID 164962319
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
4-[(2-amino-2-oxoethyl)-[(4-aminophenyl)methyl]amino]-N-methylbutanamide
CID 63890364
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
methyl 3-[ethyl(furan-3-ylmethyl)amino]propanoate
CID 78918049
methyl 3-[(4-aminophenyl)methyl-ethylamino]-2,2-dimethylpropanoate
CID 79624311
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572
N-(5-amino-2-methoxyphenyl)-4-[benzyl(ethyl)amino]butanamide
CID 113222024
benzene;methanamine;methyl 5-(diethylamino)pentanoate
CID 157306239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate?
The IUPAC name of methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate (CID 43383874) is methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate?
The canonical SMILES for methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate is CCN(CCCC(=O)OC)Cc1ccc(N)cc1.
What is the InChIKey of methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate?
The InChIKey is XPZJDIZQIWNLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-16(10-4-5-14(17)18-2)11-12-6-8-13(15)9-7-12/h6-9H,3-5,10-11,15H2,1-2H3.
What are the key properties of methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate?
methyl 4-[(4-aminophenyl)methyl-ethylamino]butanoate has a molecular weight of 250.34 g/mol, XLogP of 2.04, 7 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-ethylamino]butanoate is sourced from PubChem (CID 43383874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).