(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine

C16H24FNOS — CID 143236237

IUPAC(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
SMILESCC(C)CC(/C=C/c1ccc(F)cc1)NCCCSO
InChIInChI=1S/C16H24FNOS/c1-13(2)12-16(18-10-3-11-20-19)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18-19H,3,10-12H2,1-2H3/b9-6+
InChIKeyJVJYODAYMWUNKU-RMKNXTFCSA-N
MW297.44 g/mol
LogP4.44
Rot. Bonds9

About (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine

(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine (PubChem CID 143236237) has the molecular formula C16H24FNOS and a molecular weight of 297.44 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
PubChem CID143236237
Molecular FormulaC16H24FNOS
Molecular Weight297.44 g/mol
Exact Mass297.16
IUPAC Name(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
SMILESCC(C)CC(/C=C/c1ccc(F)cc1)NCCCSO
InChIInChI=1S/C16H24FNOS/c1-13(2)12-16(18-10-3-11-20-19)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18-19H,3,10-12H2,1-2H3/b9-6+
InChIKeyJVJYODAYMWUNKU-RMKNXTFCSA-N
XLogP4.44
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
(E)-3-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016193
(E)-3-(4-fluorophenyl)-N-[(1S)-3-methyl-1-phenylbutyl]prop-2-enamide
CID 94016192
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
(E)-1-fluoro-4-(4-fluorophenyl)but-3-en-2-amine
CID 15526768
N-[3-(4-fluorophenyl)prop-2-enyl]butan-1-amine
CID 171148379
1-fluoro-4-[(E,3R)-3-phenylbut-1-enyl]benzene
CID 177383855

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The IUPAC name of (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine (CID 143236237) is (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The canonical SMILES for (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine is CC(C)CC(/C=C/c1ccc(F)cc1)NCCCSO.
What is the InChIKey of (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
The InChIKey is JVJYODAYMWUNKU-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H24FNOS/c1-13(2)12-16(18-10-3-11-20-19)9-6-14-4-7-15(17)8-5-14/h4-9,13,16,18-19H,3,10-12H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine?
(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine has a molecular weight of 297.44 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine is sourced from PubChem (CID 143236237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).