3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline

C14H22FN3O — CID 115230323

IUPAC3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1ccc(N(C)CCN2CCNCC2)cc1F
InChIInChI=1S/C14H22FN3O/c1-17(9-10-18-7-5-16-6-8-18)12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3
InChIKeyMQICXUNPMOVBSI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.18
Rot. Bonds5

About 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline

3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline (PubChem CID 115230323) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
PubChem CID115230323
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
SMILESCOc1ccc(N(C)CCN2CCNCC2)cc1F
InChIInChI=1S/C14H22FN3O/c1-17(9-10-18-7-5-16-6-8-18)12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3
InChIKeyMQICXUNPMOVBSI-UHFFFAOYSA-N
XLogP1.18
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-fluoro-4-methoxyphenyl)methoxy]ethyl]piperazine
CID 98018148
4-methoxy-N,N-dimethyl-3-(2-piperazin-1-ylethyl)aniline
CID 117413761
3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
4-fluoro-N-methyl-N-(4-piperazin-1-ylbutyl)aniline
CID 115240347
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
3-fluoro-4-methoxy-N-methyl-N-(2-morpholin-3-ylethyl)aniline
CID 115238903
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
CID 167798270
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
1-N-methyl-4-nitro-1-N-(2-piperazin-1-ylethyl)benzene-1,3-diamine
CID 106749826
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
2-(3-fluoro-4-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390744
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline (CID 115230323) is 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline is COc1ccc(N(C)CCN2CCNCC2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline?
The InChIKey is MQICXUNPMOVBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-17(9-10-18-7-5-16-6-8-18)12-3-4-14(19-2)13(15)11-12/h3-4,11,16H,5-10H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline?
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline has a molecular weight of 267.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline is sourced from PubChem (CID 115230323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).