3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline

C19H26N4 — CID 83962227

IUPAC3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
SMILESCN1CCN(c2ccc(CNCc3cccc(N)c3)cc2)CC1
InChIInChI=1S/C19H26N4/c1-22-9-11-23(12-10-22)19-7-5-16(6-8-19)14-21-15-17-3-2-4-18(20)13-17/h2-8,13,21H,9-12,14-15,20H2,1H3
InChIKeyLRGLRVHHURODEX-UHFFFAOYSA-N
MW310.45 g/mol
LogP2.31
Rot. Bonds5

About 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline

3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline (PubChem CID 83962227) has the molecular formula C19H26N4 and a molecular weight of 310.45 g/mol. Its IUPAC name is 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline.

Molecular Properties

Compound Name3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
PubChem CID83962227
Molecular FormulaC19H26N4
Molecular Weight310.45 g/mol
Exact Mass310.22
IUPAC Name3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
SMILESCN1CCN(c2ccc(CNCc3cccc(N)c3)cc2)CC1
InChIInChI=1S/C19H26N4/c1-22-9-11-23(12-10-22)19-7-5-16(6-8-19)14-21-15-17-3-2-4-18(20)13-17/h2-8,13,21H,9-12,14-15,20H2,1H3
InChIKeyLRGLRVHHURODEX-UHFFFAOYSA-N
XLogP2.31
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 52.31
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

[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
3-[(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)methyl]aniline
CID 115211886
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 112722085
2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
CID 123504804
3-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]aniline
CID 175775411
3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722071
3-[[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]methyl]phenol
CID 75405291
2-[[[4-(4-ethylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
CID 83962235
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
6-(3,5-dimethylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidine-2,4-diamine
CID 174775657

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The IUPAC name of 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline (CID 83962227) is 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline.
What is the SMILES notation for 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The canonical SMILES for 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline is CN1CCN(c2ccc(CNCc3cccc(N)c3)cc2)CC1.
What is the InChIKey of 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
The InChIKey is LRGLRVHHURODEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-22-9-11-23(12-10-22)19-7-5-16(6-8-19)14-21-15-17-3-2-4-18(20)13-17/h2-8,13,21H,9-12,14-15,20H2,1H3.
What are the key properties of 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline?
3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline has a molecular weight of 310.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline is sourced from PubChem (CID 83962227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).