N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine

C27H36FNO3 — CID 125433404

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
SMILESCC(C)[C@H]1CC(CCNCc2ccc3c(c2)OCO3)(c2ccc(F)cc2)C[C@H](C(C)C)O1
InChIInChI=1S/C27H36FNO3/c1-18(2)25-14-27(15-26(32-25)19(3)4,21-6-8-22(28)9-7-21)11-12-29-16-20-5-10-23-24(13-20)31-17-30-23/h5-10,13,18-19,25-26,29H,11-12,14-17H2,1-4H3/t25-,26-/m1/s1
InChIKeyFPOYKKRDKDJKOG-CLJLJLNGSA-N
MW441.59 g/mol
LogP5.83
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine (PubChem CID 125433404) has the molecular formula C27H36FNO3 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
PubChem CID125433404
Molecular FormulaC27H36FNO3
Molecular Weight441.59 g/mol
Exact Mass441.27
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
SMILESCC(C)[C@H]1CC(CCNCc2ccc3c(c2)OCO3)(c2ccc(F)cc2)C[C@H](C(C)C)O1
InChIInChI=1S/C27H36FNO3/c1-18(2)25-14-27(15-26(32-25)19(3)4,21-6-8-22(28)9-7-21)11-12-29-16-20-5-10-23-24(13-20)31-17-30-23/h5-10,13,18-19,25-26,29H,11-12,14-17H2,1-4H3/t25-,26-/m1/s1
InChIKeyFPOYKKRDKDJKOG-CLJLJLNGSA-N
XLogP5.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
(2R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-2,6-di(propan-2-yl)oxan-4-amine
CID 125433840
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine (CID 125433404) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine is CC(C)[C@H]1CC(CCNCc2ccc3c(c2)OCO3)(c2ccc(F)cc2)C[C@H](C(C)C)O1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine?
The InChIKey is FPOYKKRDKDJKOG-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H36FNO3/c1-18(2)25-14-27(15-26(32-25)19(3)4,21-6-8-22(28)9-7-21)11-12-29-16-20-5-10-23-24(13-20)31-17-30-23/h5-10,13,18-19,25-26,29H,11-12,14-17H2,1-4H3/t25-,26-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine has a molecular weight of 441.59 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,6R)-4-(4-fluorophenyl)-2,6-di(propan-2-yl)oxan-4-yl]ethanamine is sourced from PubChem (CID 125433404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).