3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine

C20H32FN3O — CID 58409106

IUPAC3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C20H32FN3O/c1-14-12-17(21)19(22)18(13-14)23-15-6-10-24(11-7-15)20(2)8-4-16(25-3)5-9-20/h12-13,15-16,23H,4-11,22H2,1-3H3
InChIKeyRXQMHOPGFCJYRK-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.94
Rot. Bonds4

About 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine

3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine (PubChem CID 58409106) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
PubChem CID58409106
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1
InChIInChI=1S/C20H32FN3O/c1-14-12-17(21)19(22)18(13-14)23-15-6-10-24(11-7-15)20(2)8-4-16(25-3)5-9-20/h12-13,15-16,23H,4-11,22H2,1-3H3
InChIKeyRXQMHOPGFCJYRK-UHFFFAOYSA-N
XLogP3.94
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The IUPAC name of 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine (CID 58409106) is 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The canonical SMILES for 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine is COC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3N)CC2)CC1.
What is the InChIKey of 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
The InChIKey is RXQMHOPGFCJYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-14-12-17(21)19(22)18(13-14)23-15-6-10-24(11-7-15)20(2)8-4-16(25-3)5-9-20/h12-13,15-16,23H,4-11,22H2,1-3H3.
What are the key properties of 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine?
3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine has a molecular weight of 349.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-[1-(4-methoxy-1-methylcyclohexyl)piperidin-4-yl]-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 58409106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).