3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline

C15H21Cl2N3 — CID 106890311

IUPAC3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline
SMILESNc1cc(Cl)c(N2CCN(C3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3/c16-13-9-11(18)10-14(17)15(13)20-7-5-19(6-8-20)12-3-1-2-4-12/h9-10,12H,1-8,18H2
InChIKeyDPMRYEJEXSZQGB-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.64
Rot. Bonds2

About 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline

3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline (PubChem CID 106890311) has the molecular formula C15H21Cl2N3 and a molecular weight of 314.26 g/mol. Its IUPAC name is 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline
PubChem CID106890311
Molecular FormulaC15H21Cl2N3
Molecular Weight314.26 g/mol
Exact Mass313.11
IUPAC Name3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline
SMILESNc1cc(Cl)c(N2CCN(C3CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C15H21Cl2N3/c16-13-9-11(18)10-14(17)15(13)20-7-5-19(6-8-20)12-3-1-2-4-12/h9-10,12H,1-8,18H2
InChIKeyDPMRYEJEXSZQGB-UHFFFAOYSA-N
XLogP3.64
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.64
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

3,5-dichloro-4-(4-ethylpiperidin-1-yl)aniline
CID 106890070
5-chloro-2-(4-cyclohexylpiperazin-1-yl)pyridin-3-amine
CID 71144951
2-(4-cyclopentylpiperazin-1-yl)pyridin-4-amine
CID 62367922
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
3,5-dichloro-4-(4-propylpiperazin-1-yl)aniline
CID 106889768
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
CID 81152611
3,5-dichloro-4-(4-ethyl-3-methylpiperazin-1-yl)aniline
CID 106890415
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
6-(4-cyclopentylpiperazin-1-yl)-5-methylpyridin-3-amine
CID 62475731
[1-(4-amino-2,6-dichlorophenyl)pyrrolidin-3-yl]methanol
CID 106890701
(4-amino-2-chlorophenyl)-(4-cyclobutylpiperazin-1-yl)methanone;dihydrochloride
CID 119887171
2-(4-cyclopentylpiperazin-1-yl)-5-iodoaniline
CID 66079918

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline (CID 106890311) is 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline is Nc1cc(Cl)c(N2CCN(C3CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline?
The InChIKey is DPMRYEJEXSZQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3/c16-13-9-11(18)10-14(17)15(13)20-7-5-19(6-8-20)12-3-1-2-4-12/h9-10,12H,1-8,18H2.
What are the key properties of 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline?
3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline has a molecular weight of 314.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4-cyclopentylpiperazin-1-yl)aniline is sourced from PubChem (CID 106890311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).