3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine

C21H34FN3O — CID 69171727

IUPAC3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine
SMILESCCCO[C@H]1CCC[C@@H](N2CCC(Nc3cc(C)cc(F)c3N)CC2)C1
InChIInChI=1S/C21H34FN3O/c1-3-11-26-18-6-4-5-17(14-18)25-9-7-16(8-10-25)24-20-13-15(2)12-19(22)21(20)23/h12-13,16-18,24H,3-11,14,23H2,1-2H3/t17-,18+/m1/s1
InChIKeyQZBNBOBRVKPXGQ-MSOLQXFVSA-N
MW363.52 g/mol
LogP4.33
Rot. Bonds6

About 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine

3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine (PubChem CID 69171727) has the molecular formula C21H34FN3O and a molecular weight of 363.52 g/mol. Its IUPAC name is 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine
PubChem CID69171727
Molecular FormulaC21H34FN3O
Molecular Weight363.52 g/mol
Exact Mass363.27
IUPAC Name3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine
SMILESCCCO[C@H]1CCC[C@@H](N2CCC(Nc3cc(C)cc(F)c3N)CC2)C1
InChIInChI=1S/C21H34FN3O/c1-3-11-26-18-6-4-5-17(14-18)25-9-7-16(8-10-25)24-20-13-15(2)12-19(22)21(20)23/h12-13,16-18,24H,3-11,14,23H2,1-2H3/t17-,18+/m1/s1
InChIKeyQZBNBOBRVKPXGQ-MSOLQXFVSA-N
XLogP4.33
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.33
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-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine (CID 69171727) is 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine is CCCO[C@H]1CCC[C@@H](N2CCC(Nc3cc(C)cc(F)c3N)CC2)C1.
What is the InChIKey of 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine?
The InChIKey is QZBNBOBRVKPXGQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H34FN3O/c1-3-11-26-18-6-4-5-17(14-18)25-9-7-16(8-10-25)24-20-13-15(2)12-19(22)21(20)23/h12-13,16-18,24H,3-11,14,23H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine?
3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine has a molecular weight of 363.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine is sourced from PubChem (CID 69171727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).