4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline

C19H24ClN3 — CID 91672004

IUPAC4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline
SMILESCc1c(N2CCN(Cc3ccccc3)CC2)cc(Cl)c(N)c1C
InChIInChI=1S/C19H24ClN3/c1-14-15(2)19(21)17(20)12-18(14)23-10-8-22(9-11-23)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13,21H2,1-2H3
InChIKeyNJKJAWUSEAZFBO-UHFFFAOYSA-N
MW329.88 g/mol
LogP3.86
Rot. Bonds3

About 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline

4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline (PubChem CID 91672004) has the molecular formula C19H24ClN3 and a molecular weight of 329.88 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline
PubChem CID91672004
Molecular FormulaC19H24ClN3
Molecular Weight329.88 g/mol
Exact Mass329.17
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline
SMILESCc1c(N2CCN(Cc3ccccc3)CC2)cc(Cl)c(N)c1C
InChIInChI=1S/C19H24ClN3/c1-14-15(2)19(21)17(20)12-18(14)23-10-8-22(9-11-23)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13,21H2,1-2H3
InChIKeyNJKJAWUSEAZFBO-UHFFFAOYSA-N
XLogP3.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-4,6-dimethylaniline
CID 91672089
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
5-(4-benzylpiperazin-1-yl)-4-methylpyridin-2-amine
CID 83970332
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-(4-benzylpiperazin-1-yl)-5-bromopyridin-2-amine
CID 130949923
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
CID 110452600
4-(4-benzylpiperazin-1-yl)-2-ethyl-6-methylaniline
CID 91671895
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2-benzyl-5-chloro-7-methyl-1,3-dihydroisoindol-4-amine
CID 176943908
4-(4-benzylpiperazin-1-yl)-1H-quinolin-2-one
CID 13317108
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline (CID 91672004) is 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline is Cc1c(N2CCN(Cc3ccccc3)CC2)cc(Cl)c(N)c1C.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline?
The InChIKey is NJKJAWUSEAZFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3/c1-14-15(2)19(21)17(20)12-18(14)23-10-8-22(9-11-23)13-16-6-4-3-5-7-16/h3-7,12H,8-11,13,21H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline?
4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline has a molecular weight of 329.88 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-chloro-2,3-dimethylaniline is sourced from PubChem (CID 91672004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).