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

C12H18ClN3 — CID 28721933

IUPAC3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H18ClN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9,14H2,1H3
InChIKeySDCSKGOGVBTYFN-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.67
Rot. Bonds2

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

3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline (PubChem CID 28721933) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
PubChem CID28721933
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
SMILESCN1CCN(Cc2ccc(N)cc2Cl)CC1
InChIInChI=1S/C12H18ClN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9,14H2,1H3
InChIKeySDCSKGOGVBTYFN-UHFFFAOYSA-N
XLogP1.67
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline (CID 28721933) is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline is CN1CCN(Cc2ccc(N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline?
The InChIKey is SDCSKGOGVBTYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-15-4-6-16(7-5-15)9-10-2-3-11(14)8-12(10)13/h2-3,8H,4-7,9,14H2,1H3.
What are the key properties of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline?
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline has a molecular weight of 239.75 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 28721933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).