2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline

C20H28N4 — CID 83962235

IUPAC2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
SMILESCCN1CCN(c2ccc(CNCc3ccccc3N)cc2)CC1
InChIInChI=1S/C20H28N4/c1-2-23-11-13-24(14-12-23)19-9-7-17(8-10-19)15-22-16-18-5-3-4-6-20(18)21/h3-10,22H,2,11-16,21H2,1H3
InChIKeyFBPXVLMUTGLOJE-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.70
Rot. Bonds6

About 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline

2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline (PubChem CID 83962235) has the molecular formula C20H28N4 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
PubChem CID83962235
Molecular FormulaC20H28N4
Molecular Weight324.47 g/mol
Exact Mass324.23
IUPAC Name2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
SMILESCCN1CCN(c2ccc(CNCc3ccccc3N)cc2)CC1
InChIInChI=1S/C20H28N4/c1-2-23-11-13-24(14-12-23)19-9-7-17(8-10-19)15-22-16-18-5-3-4-6-20(18)21/h3-10,22H,2,11-16,21H2,1H3
InChIKeyFBPXVLMUTGLOJE-UHFFFAOYSA-N
XLogP2.70
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63059986
2-[[[4-(diethylaminomethyl)phenyl]methylamino]methyl]aniline
CID 83962689
2-[[(1-ethylpiperidin-4-yl)methylamino]methyl]aniline
CID 66417480
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
N-[[4-(4-ethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43281242
3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
CID 83962227
2-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline;pentahydrobromide
CID 46180178
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722137
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]aniline
CID 13217691
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
2-[[[4-(1H-pyrazol-5-yl)phenyl]methylamino]methyl]aniline
CID 66418255

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The IUPAC name of 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline (CID 83962235) is 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline.
What is the SMILES notation for 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The canonical SMILES for 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline is CCN1CCN(c2ccc(CNCc3ccccc3N)cc2)CC1.
What is the InChIKey of 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The InChIKey is FBPXVLMUTGLOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4/c1-2-23-11-13-24(14-12-23)19-9-7-17(8-10-19)15-22-16-18-5-3-4-6-20(18)21/h3-10,22H,2,11-16,21H2,1H3.
What are the key properties of 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline has a molecular weight of 324.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline is sourced from PubChem (CID 83962235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).