3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline

C16H24FN3 — CID 142373155

IUPAC3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCN1CCC2(CC1)CCN(c1ccc(N)cc1F)CC2
InChIInChI=1S/C16H24FN3/c1-19-8-4-16(5-9-19)6-10-20(11-7-16)15-3-2-13(18)12-14(15)17/h2-3,12H,4-11,18H2,1H3
InChIKeyOEDRUWLAIYBJSB-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.72
Rot. Bonds1

About 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline

3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline (PubChem CID 142373155) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
PubChem CID142373155
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCN1CCC2(CC1)CCN(c1ccc(N)cc1F)CC2
InChIInChI=1S/C16H24FN3/c1-19-8-4-16(5-9-19)6-10-20(11-7-16)15-3-2-13(18)12-14(15)17/h2-3,12H,4-11,18H2,1H3
InChIKeyOEDRUWLAIYBJSB-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.72
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

4-(4-Ethylpiperazin-1-yl)aniline
CID 936738
4-(4-Methylpiperazin-1-yl)aniline
CID 737253
3-Fluoro-4-(4-methylpiperazin-1-yl)aniline
CID 2783055
4-(Piperidin-1-yl)aniline
CID 413501
N-(3-fluorophenyl)-1-methylpiperidin-4-amine
CID 868430
1-(1-Ethylpiperidin-4-yl)-4-(4-fluorophenyl)piperazine
CID 783789
[1-Methyl-4-(4-phenylpiperazin-1-yl)piperidin-4-yl]methanamine
CID 5297747
4-[4-(4-Fluorophenyl)piperazino]aniline
CID 1480302
3-Fluoro-4-(4-phenylpiperazin-1-yl)aniline
CID 1485319
4-(4-Methylpiperidin-1-yl)aniline
CID 605442
1-ethyl-N-(2-fluorophenyl)piperidin-4-amine
CID 2846650
2-[4-(4-Fluorophenyl)piperazin-1-yl]ethanamine
CID 20115696

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The IUPAC name of 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline (CID 142373155) is 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline.
What is the SMILES notation for 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The canonical SMILES for 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline is CN1CCC2(CC1)CCN(c1ccc(N)cc1F)CC2.
What is the InChIKey of 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
The InChIKey is OEDRUWLAIYBJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-19-8-4-16(5-9-19)6-10-20(11-7-16)15-3-2-13(18)12-14(15)17/h2-3,12H,4-11,18H2,1H3.
What are the key properties of 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline?
3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline has a molecular weight of 277.39 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)aniline is sourced from PubChem (CID 142373155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).