N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine

C26H42FNO2 — CID 91159035

IUPACN-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine
SMILESC=CC(=CC=C(CC)C(C)NC(C)c1cc(C(C)(C)C)oc1C)OCC(C)(F)CC
InChIInChI=1S/C26H42FNO2/c1-11-21(14-15-22(12-2)29-17-26(10,27)13-3)18(4)28-19(5)23-16-24(25(7,8)9)30-20(23)6/h12,14-16,18-19,28H,2,11,13,17H2,1,3-10H3
InChIKeyLHRJXRPILRFVJC-UHFFFAOYSA-N
MW419.63 g/mol
LogP7.49
Rot. Bonds11

About N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine

N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine (PubChem CID 91159035) has the molecular formula C26H42FNO2 and a molecular weight of 419.63 g/mol. Its IUPAC name is N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine.

Molecular Properties

Compound NameN-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine
PubChem CID91159035
Molecular FormulaC26H42FNO2
Molecular Weight419.63 g/mol
Exact Mass419.32
IUPAC NameN-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine
SMILESC=CC(=CC=C(CC)C(C)NC(C)c1cc(C(C)(C)C)oc1C)OCC(C)(F)CC
InChIInChI=1S/C26H42FNO2/c1-11-21(14-15-22(12-2)29-17-26(10,27)13-3)18(4)28-19(5)23-16-24(25(7,8)9)30-20(23)6/h12,14-16,18-19,28H,2,11,13,17H2,1,3-10H3
InChIKeyLHRJXRPILRFVJC-UHFFFAOYSA-N
XLogP7.49
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-4-phenyl-N-(1-phenylethyl)butan-1-amine
CID 2954718
4-methyl-4-(5-methyl-2-furyl)-N-[4-(trifluoromethyl)benzyl]-2-pentanamine
CID 2867758
N-((2,5-dimethylfuran-3-yl)methyl)-1-(4-fluorophenyl)cyclopropanecarboxamide
CID 56765574
Sdccgsbi-0115130.P001
CID 45183220
3-(4-fluorophenyl)-3-(furan-2-yl)-N-(1-phenylethyl)propan-1-amine
CID 2937101
(2-(2,4-Difluorophenyl)-1-(furan-3-yl)ethyl)(methyl)amine hydrochloride
CID 138991416
Cambridge id 5780707
CID 3692308
N-benzyl-2-(furan-2-yl)ethanamine
CID 43395329
2-fluoro-N-[4-(furan-2-yl)butan-2-yl]benzamide
CID 18162462
(2S)-N-[(4-ethylphenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 29274829
(2S)-4-(furan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 29298698
N-[(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethylpropanamide
CID 56765534

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine?
The IUPAC name of N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine (CID 91159035) is N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine.
What is the SMILES notation for N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine?
The canonical SMILES for N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine is C=CC(=CC=C(CC)C(C)NC(C)c1cc(C(C)(C)C)oc1C)OCC(C)(F)CC.
What is the InChIKey of N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine?
The InChIKey is LHRJXRPILRFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FNO2/c1-11-21(14-15-22(12-2)29-17-26(10,27)13-3)18(4)28-19(5)23-16-24(25(7,8)9)30-20(23)6/h12,14-16,18-19,28H,2,11,13,17H2,1,3-10H3.
What are the key properties of N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine?
N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine has a molecular weight of 419.63 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-tert-butyl-2-methylfuran-3-yl)ethyl]-3-ethyl-6-(2-fluoro-2-methylbutoxy)octa-3,5,7-trien-2-amine is sourced from PubChem (CID 91159035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).