3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline

C12H18ClN3 — CID 82511287

IUPAC3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
SMILESCc1ccc(Cl)c(CN2CCNCC2)c1N
InChIInChI=1S/C12H18ClN3/c1-9-2-3-11(13)10(12(9)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8,14H2,1H3
InChIKeyXRRWXJNTNGOVGX-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.64
Rot. Bonds2

About 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline

3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline (PubChem CID 82511287) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
PubChem CID82511287
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
SMILESCc1ccc(Cl)c(CN2CCNCC2)c1N
InChIInChI=1S/C12H18ClN3/c1-9-2-3-11(13)10(12(9)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8,14H2,1H3
InChIKeyXRRWXJNTNGOVGX-UHFFFAOYSA-N
XLogP1.64
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
CID 84812650
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(2-bromo-3-chloro-6-fluorophenyl)methyl]piperazine
CID 117492571
1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl]piperazine
CID 82656870
1-(2-chloro-3,6-dimethylphenyl)piperazine
CID 84789887
1-[(3-bromo-2-methoxy-6-methylphenyl)methyl]piperazine
CID 117482052
5-(3-chloro-4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342148
1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline?
The IUPAC name of 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline (CID 82511287) is 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline?
The canonical SMILES for 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline is Cc1ccc(Cl)c(CN2CCNCC2)c1N.
What is the InChIKey of 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline?
The InChIKey is XRRWXJNTNGOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9-2-3-11(13)10(12(9)14)8-16-6-4-15-5-7-16/h2-3,15H,4-8,14H2,1H3.
What are the key properties of 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline?
3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline has a molecular weight of 239.75 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline is sourced from PubChem (CID 82511287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).