ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate

C14H20ClN3O2 — CID 107876779

IUPACethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Cl)cc2CN)CC1
InChIInChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-12(15)9-11(13)10-16/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyXMOYLUMHJOCMJC-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.08
Rot. Bonds3

About ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate

ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate (PubChem CID 107876779) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
PubChem CID107876779
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Nameethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Cl)cc2CN)CC1
InChIInChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-12(15)9-11(13)10-16/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyXMOYLUMHJOCMJC-UHFFFAOYSA-N
XLogP2.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
ethyl 4-[2-(2,4-dichlorophenyl)ethyl]piperazine-1-carboxylate
CID 113075233
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate (CID 107876779) is ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(Cl)cc2CN)CC1.
What is the InChIKey of ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is XMOYLUMHJOCMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)13-4-3-12(15)9-11(13)10-16/h3-4,9H,2,5-8,10,16H2,1H3.
What are the key properties of ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate?
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 297.79 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 107876779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).