2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline

C38H58Cl3N9O — CID 158515954

IUPAC2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2cccc(Cl)c2N)CC1.CCN1CCN(c2cccc(Cl)c2N)CC1.COCCN1CCN(c2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H20ClN3O.C13H20ClN3.C12H18ClN3/c1-18-10-9-16-5-7-17(8-6-16)12-4-2-3-11(14)13(12)15;1-2-6-16-7-9-17(10-8-16)12-5-3-4-11(14)13(12)15;1-2-15-6-8-16(9-7-15)11-5-3-4-10(13)12(11)14/h2-4H,5-10,15H2,1H3;3-5H,2,6-10,15H2,1H3;3-5H,2,6-9,14H2,1H3
InChIKeyHLPXNWSKMKNJIC-UHFFFAOYSA-N
MW763.30 g/mol
LogP6.21
Rot. Bonds9

About 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline

2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline (PubChem CID 158515954) has the molecular formula C38H58Cl3N9O and a molecular weight of 763.30 g/mol. Its IUPAC name is 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
PubChem CID158515954
Molecular FormulaC38H58Cl3N9O
Molecular Weight763.30 g/mol
Exact Mass761.38
IUPAC Name2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2cccc(Cl)c2N)CC1.CCN1CCN(c2cccc(Cl)c2N)CC1.COCCN1CCN(c2cccc(Cl)c2N)CC1
InChIInChI=1S/C13H20ClN3O.C13H20ClN3.C12H18ClN3/c1-18-10-9-16-5-7-17(8-6-16)12-4-2-3-11(14)13(12)15;1-2-6-16-7-9-17(10-8-16)12-5-3-4-11(14)13(12)15;1-2-15-6-8-16(9-7-15)11-5-3-4-10(13)12(11)14/h2-4H,5-10,15H2,1H3;3-5H,2,6-10,15H2,1H3;3-5H,2,6-9,14H2,1H3
InChIKeyHLPXNWSKMKNJIC-UHFFFAOYSA-N
XLogP6.21
TPSA106.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.30
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
CID 107079569
2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 104834492
1-[2-chloro-3-(difluoromethoxy)phenyl]-4-(2-methoxyethyl)piperazine
CID 67532009
2-chloro-6-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 62502940
5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]aniline
CID 130270914
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
2-(4-ethylpiperazin-1-yl)-6-(trifluoromethyl)aniline
CID 67533765
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
2-chloro-6-(4-ethylpiperazin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76945319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline?
The IUPAC name of 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline (CID 158515954) is 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline?
The canonical SMILES for 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline is CCCN1CCN(c2cccc(Cl)c2N)CC1.CCN1CCN(c2cccc(Cl)c2N)CC1.COCCN1CCN(c2cccc(Cl)c2N)CC1.
What is the InChIKey of 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline?
The InChIKey is HLPXNWSKMKNJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O.C13H20ClN3.C12H18ClN3/c1-18-10-9-16-5-7-17(8-6-16)12-4-2-3-11(14)13(12)15;1-2-6-16-7-9-17(10-8-16)12-5-3-4-11(14)13(12)15;1-2-15-6-8-16(9-7-15)11-5-3-4-10(13)12(11)14/h2-4H,5-10,15H2,1H3;3-5H,2,6-10,15H2,1H3;3-5H,2,6-9,14H2,1H3.
What are the key properties of 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline?
2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline has a molecular weight of 763.30 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-ethylpiperazin-1-yl)aniline;2-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]aniline;2-chloro-6-(4-propylpiperazin-1-yl)aniline is sourced from PubChem (CID 158515954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).