4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline

C17H20ClN3 — CID 43436332

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
SMILESCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccc1N
InChIInChI=1S/C17H20ClN3/c1-13-12-16(6-7-17(13)19)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h2-7,12H,8-11,19H2,1H3
InChIKeyMCZHABYDDHWUFN-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.56
Rot. Bonds2

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline

4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline (PubChem CID 43436332) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
PubChem CID43436332
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
SMILESCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccc1N
InChIInChI=1S/C17H20ClN3/c1-13-12-16(6-7-17(13)19)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h2-7,12H,8-11,19H2,1H3
InChIKeyMCZHABYDDHWUFN-UHFFFAOYSA-N
XLogP3.56
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.56
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-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
1-(4-amino-3-methylphenyl)piperidin-4-one
CID 58962442
3-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylaniline
CID 62589406
4-[4-(4-chlorophenyl)piperazin-1-yl]-5-fluorobenzene-1,2-diamine
CID 11267189
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
4-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)-2-methylaniline chloride
CID 69431612
6-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]pyridin-3-amine
CID 115473660
2-methylpyrrolidine;2-methyl-4-pyrrolidin-1-ylaniline
CID 143794435
1-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 112624191
1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 152771280

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline (CID 43436332) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline is Cc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccc1N.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline?
The InChIKey is MCZHABYDDHWUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-13-12-16(6-7-17(13)19)21-10-8-20(9-11-21)15-4-2-14(18)3-5-15/h2-7,12H,8-11,19H2,1H3.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline?
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline is sourced from PubChem (CID 43436332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).