4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline

C14H23FN4 — CID 62885742

IUPAC4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
SMILESCN(C)CCN1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H23FN4/c1-17(2)5-6-18-7-9-19(10-8-18)14-4-3-12(16)11-13(14)15/h3-4,11H,5-10,16H2,1-2H3
InChIKeyURJZGSDVTQQVAF-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.09
Rot. Bonds4

About 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline

4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline (PubChem CID 62885742) has the molecular formula C14H23FN4 and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
PubChem CID62885742
Molecular FormulaC14H23FN4
Molecular Weight266.36 g/mol
Exact Mass266.19
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline
SMILESCN(C)CCN1CCN(c2ccc(N)cc2F)CC1
InChIInChI=1S/C14H23FN4/c1-17(2)5-6-18-7-9-19(10-8-18)14-4-3-12(16)11-13(14)15/h3-4,11H,5-10,16H2,1-2H3
InChIKeyURJZGSDVTQQVAF-UHFFFAOYSA-N
XLogP1.09
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
1-(4-amino-2-fluorophenyl)-N-methyl-N-[2-(4-propylpiperazin-1-yl)ethyl]piperidin-4-amine
CID 166999975
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-fluoro-4-methylaniline
CID 103590336
2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 23540092
4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-fluoroaniline
CID 54985871
N'-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorophenyl]-N-hydroxymethanimidamide
CID 58861072
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
CID 78930470
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
CID 142373155
5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-methylamino]pentan-1-ol
CID 166999948
3-fluoro-4-(4-methyl-1,4-diazepan-4-ium-1-yl)aniline
CID 39871074

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline (CID 62885742) is 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline is CN(C)CCN1CCN(c2ccc(N)cc2F)CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline?
The InChIKey is URJZGSDVTQQVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4/c1-17(2)5-6-18-7-9-19(10-8-18)14-4-3-12(16)11-13(14)15/h3-4,11H,5-10,16H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline?
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline has a molecular weight of 266.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluoroaniline is sourced from PubChem (CID 62885742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).