ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate

C15H23N3O2 — CID 22330214

IUPACethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12,16H2,1H3
InChIKeyZJJIJVRBAFADAI-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.95
Rot. Bonds5

About ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate

ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate (PubChem CID 22330214) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
PubChem CID22330214
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nameethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12,16H2,1H3
InChIKeyZJJIJVRBAFADAI-UHFFFAOYSA-N
XLogP0.95
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
3-(azepan-1-ylmethyl)aniline
CID 6484183
ethyl 2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]acetate
CID 134032771
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate (CID 22330214) is ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2cccc(N)c2)CC1.
What is the InChIKey of ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is ZJJIJVRBAFADAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12,16H2,1H3.
What are the key properties of ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 277.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22330214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).