5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline

C12H18ClN3 — CID 89293941

IUPAC5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)CC2)c(Cl)cc1N
InChIInChI=1S/C12H18ClN3/c1-9-7-12(10(13)8-11(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3
InChIKeyCNSZVVQDZYKVRJ-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.98
Rot. Bonds1

About 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline

5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 89293941) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline
PubChem CID89293941
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline
SMILESCc1cc(N2CCN(C)CC2)c(Cl)cc1N
InChIInChI=1S/C12H18ClN3/c1-9-7-12(10(13)8-11(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3
InChIKeyCNSZVVQDZYKVRJ-UHFFFAOYSA-N
XLogP1.98
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-pyrrolidin-1-ylaniline
CID 30029920
5-chloro-2-methyl-4-(triazol-2-yl)aniline
CID 134610548
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
4-fluoro-5-iodo-2-(4-methylpiperazin-1-yl)aniline
CID 66099454
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-4-tert-butylbenzamide
CID 50881655
3,6-dichloro-4-(4-methylpiperazin-1-yl)pyridazine
CID 537742
4-(4-amino-2-chloro-5-methylphenyl)-5-chloro-2-methylaniline
CID 19845090
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
2,6-dimethyl-1,3-dihydroisoindol-5-amine
CID 168889274
5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]aniline
CID 130270914

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline (CID 89293941) is 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline is Cc1cc(N2CCN(C)CC2)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is CNSZVVQDZYKVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-9-7-12(10(13)8-11(9)14)16-5-3-15(2)4-6-16/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline?
5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 239.75 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 89293941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).