3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline

C17H27FN2O — CID 60934632

IUPAC3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline
SMILESCOC(C)(C)CC(C)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-13(12-17(2,3)21-4)19-14-7-8-16(15(18)11-14)20-9-5-6-10-20/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3
InChIKeyMHXIGPUOAOKDMI-UHFFFAOYSA-N
MW294.41 g/mol
LogP4.04
Rot. Bonds6

About 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline

3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline (PubChem CID 60934632) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline
PubChem CID60934632
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline
SMILESCOC(C)(C)CC(C)Nc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H27FN2O/c1-13(12-17(2,3)21-4)19-14-7-8-16(15(18)11-14)20-9-5-6-10-20/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3
InChIKeyMHXIGPUOAOKDMI-UHFFFAOYSA-N
XLogP4.04
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[4-Methoxy-4-(trifluoromethyl)piperidin-1-yl]aniline
CID 166062355
3-Fluoro-4-[2-(propan-2-yl)pyrrolidin-1-yl]aniline dihydrochloride
CID 71758232
4-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 43194688
1-[2-fluoro-4-(methylamino)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 21105638
N1-(3-ethoxypropyl)-2-fluorobenzene-1,4-diamine
CID 28972687
tert-butyl (2R)-2-[(2-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 57355910
tert-butyl (2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 58483857
4-(2,5-Dimethylpyrrolidin-1-yl)-3-fluoroaniline
CID 59204935
N'-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-2-methylpentane-1,5-diamine
CID 59229878
[2-Fluoro-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-(tetrahydro-pyran-4-yl)-amine
CID 59272910
3-fluoro-N-methyl-4-pyrrolidin-1-ylaniline
CID 63089664
N-(4-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 64098537

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline (CID 60934632) is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline is COC(C)(C)CC(C)Nc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline?
The InChIKey is MHXIGPUOAOKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-13(12-17(2,3)21-4)19-14-7-8-16(15(18)11-14)20-9-5-6-10-20/h7-8,11,13,19H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline?
3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline has a molecular weight of 294.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 60934632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).