4-[(4-methylpiperazin-1-yl)methyl]aniline

C12H19N3 — CID 3153996

IUPAC4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3
InChIKeyNIXCVBFXLJWUTC-UHFFFAOYSA-N
MW205.31 g/mol
LogP1.02
Rot. Bonds2

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

4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 3153996) has the molecular formula C12H19N3 and a molecular weight of 205.31 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID3153996
Molecular FormulaC12H19N3
Molecular Weight205.31 g/mol
Exact Mass205.16
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3
InChIKeyNIXCVBFXLJWUTC-UHFFFAOYSA-N
XLogP1.02
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 3153996) is 4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is NIXCVBFXLJWUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)10-11-2-4-12(13)5-3-11/h2-5H,6-10,13H2,1H3.
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]aniline?
4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 205.31 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 3153996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).