6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine

C21H32FNO — CID 155139308

IUPAC6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)NCC1CCOCC1
InChIInChI=1S/C21H32FNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3
InChIKeyGGPRTLLFCHFHSG-UHFFFAOYSA-N
MW333.49 g/mol
LogP4.84
Rot. Bonds7

About 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine

6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (PubChem CID 155139308) has the molecular formula C21H32FNO and a molecular weight of 333.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
PubChem CID155139308
Molecular FormulaC21H32FNO
Molecular Weight333.49 g/mol
Exact Mass333.25
IUPAC Name6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)(C)c1ccc(F)cc1)NCC1CCOCC1
InChIInChI=1S/C21H32FNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3
InChIKeyGGPRTLLFCHFHSG-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-fluoro-2-methylphenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338521
US11214540, Example 21
CID 142475107
US11214540, Example 15
CID 142475296
US11214540, Example 59
CID 142475335
US11214540, Example 36
CID 142475381
N-[2-[4-(2,4-difluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338531
N-[2-[4-(4-fluoro-2-methylphenyl)cyclohexyl]ethyl]-4-methyloxan-4-amine
CID 153338580
US10300051, Example 21
CID 118302871
US11214540, Example 57
CID 155139004
US11214540, Example 48
CID 155139081
N-((4-fluorophenyl)methyl)oxan-4-amine
CID 28958487
N-[(2-fluorophenyl)methyl]oxan-4-amine
CID 43608432

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The IUPAC name of 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine (CID 155139308) is 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The canonical SMILES for 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is CC(C)=CC(CC(C)(C)c1ccc(F)cc1)NCC1CCOCC1.
What is the InChIKey of 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
The InChIKey is GGPRTLLFCHFHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO/c1-16(2)13-20(23-15-17-9-11-24-12-10-17)14-21(3,4)18-5-7-19(22)8-6-18/h5-8,13,17,20,23H,9-12,14-15H2,1-4H3.
What are the key properties of 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine?
6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine has a molecular weight of 333.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2,6-dimethyl-N-(oxan-4-ylmethyl)hept-2-en-4-amine is sourced from PubChem (CID 155139308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).