3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline

C14H21FN2O — CID 107390766

IUPAC3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
SMILESCOC1(C)CCCN(Cc2ccc(N)cc2F)C1
InChIInChI=1S/C14H21FN2O/c1-14(18-2)6-3-7-17(10-14)9-11-4-5-12(16)8-13(11)15/h4-5,8H,3,6-7,9-10,16H2,1-2H3
InChIKeyHSHMIJLJQMZBJG-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.41
Rot. Bonds3

About 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline

3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline (PubChem CID 107390766) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
PubChem CID107390766
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
SMILESCOC1(C)CCCN(Cc2ccc(N)cc2F)C1
InChIInChI=1S/C14H21FN2O/c1-14(18-2)6-3-7-17(10-14)9-11-4-5-12(16)8-13(11)15/h4-5,8H,3,6-7,9-10,16H2,1-2H3
InChIKeyHSHMIJLJQMZBJG-UHFFFAOYSA-N
XLogP2.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 107394509
4-ethoxy-3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390802
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline
CID 107390674
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
[3-fluoro-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 107390827
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]quinolin-2-amine
CID 107394991
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 107392935
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
1-(4-fluorophenyl)-2-(3-methoxy-3-methylpiperidin-1-yl)ethanamine
CID 107522247
3-[(3-methoxy-3-methylpiperidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 107395848
2-[(3-methoxy-3-methylpyrrolidin-1-yl)methyl]aniline
CID 167795344
1-(2-fluorophenyl)-3-(3-methoxy-3-methylpiperidin-1-yl)propan-1-amine
CID 107395164

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline (CID 107390766) is 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline is COC1(C)CCCN(Cc2ccc(N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline?
The InChIKey is HSHMIJLJQMZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-14(18-2)6-3-7-17(10-14)9-11-4-5-12(16)8-13(11)15/h4-5,8H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline?
3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline has a molecular weight of 252.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 107390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).