4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine

C14H22FN3 — CID 115124856

IUPAC4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine
SMILESCN1CCCC(CCNc2ccc(F)cc2N)C1
InChIInChI=1S/C14H22FN3/c1-18-8-2-3-11(10-18)6-7-17-14-5-4-12(15)9-13(14)16/h4-5,9,11,17H,2-3,6-8,10,16H2,1H3
InChIKeyWOPPMYFETJTKFT-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.55
Rot. Bonds4

About 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine

4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine (PubChem CID 115124856) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine
PubChem CID115124856
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine
SMILESCN1CCCC(CCNc2ccc(F)cc2N)C1
InChIInChI=1S/C14H22FN3/c1-18-8-2-3-11(10-18)6-7-17-14-5-4-12(15)9-13(14)16/h4-5,9,11,17H,2-3,6-8,10,16H2,1H3
InChIKeyWOPPMYFETJTKFT-UHFFFAOYSA-N
XLogP2.55
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(1-methylpiperidin-3-yl)methyl]aniline
CID 105479559
1-N-(cyclohexylmethyl)-4-fluorobenzene-1,2-diamine
CID 43371532
6-methyl-2-N-[2-(1-methylpiperidin-3-yl)ethyl]pyridine-2,5-diamine
CID 115147756
N-(2-amino-4-fluorophenyl)-2-[methyl-(1-methylpiperidin-3-yl)amino]acetamide
CID 62547972
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 113325246
3-amino-N,N-dimethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82990765
3-amino-N-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82989904
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
2-N-(2-cyclobutylethyl)-4,5-dimethylbenzene-1,2-diamine
CID 115126836
4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
CID 82907550

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine (CID 115124856) is 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine is CN1CCCC(CCNc2ccc(F)cc2N)C1.
What is the InChIKey of 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine?
The InChIKey is WOPPMYFETJTKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-18-8-2-3-11(10-18)6-7-17-14-5-4-12(15)9-13(14)16/h4-5,9,11,17H,2-3,6-8,10,16H2,1H3.
What are the key properties of 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine?
4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine has a molecular weight of 251.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115124856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).