N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine

C28H49FN2O — CID 10253126

IUPACN-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCC/C(=N/OC)c1ccc(F)cc1
InChIInChI=1S/C28H49FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-25-23-28(31-32-2)26-19-21-27(29)22-20-26/h19-22,30H,3-18,23-25H2,1-2H3/b31-28-
InChIKeyOSJOFERAHZGFMX-PNOGMODKSA-N
MW448.71 g/mol
LogP8.42
Rot. Bonds22

About N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine

N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine (PubChem CID 10253126) has the molecular formula C28H49FN2O and a molecular weight of 448.71 g/mol. Its IUPAC name is N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine
PubChem CID10253126
Molecular FormulaC28H49FN2O
Molecular Weight448.71 g/mol
Exact Mass448.38
IUPAC NameN-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCC/C(=N/OC)c1ccc(F)cc1
InChIInChI=1S/C28H49FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-25-23-28(31-32-2)26-19-21-27(29)22-20-26/h19-22,30H,3-18,23-25H2,1-2H3/b31-28-
InChIKeyOSJOFERAHZGFMX-PNOGMODKSA-N
XLogP8.42
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.71
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octan-1-amine
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N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]butan-2-amine
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N-methoxy-1-phenylhexan-1-imine
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N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
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1-(4-fluorophenyl)-3-(heptylamino)propan-1-ol;hydrochloride
CID 19892143
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
4-fluoro-N-heptylaniline
CID 43129312
(E)-1-(4-fluorophenyl)-N-methoxy-2-piperidin-1-ylethanimine
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N'-dodecyl-1-(4-fluorophenyl)propane-1,3-diamine
CID 10088401

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine?
The IUPAC name of N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine (CID 10253126) is N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine.
What is the SMILES notation for N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine?
The canonical SMILES for N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine is CCCCCCCCCCCCCCCCCCNCC/C(=N/OC)c1ccc(F)cc1.
What is the InChIKey of N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine?
The InChIKey is OSJOFERAHZGFMX-PNOGMODKSA-N. The full InChI is InChI=1S/C28H49FN2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-25-23-28(31-32-2)26-19-21-27(29)22-20-26/h19-22,30H,3-18,23-25H2,1-2H3/b31-28-.
What are the key properties of N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine?
N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine has a molecular weight of 448.71 g/mol, XLogP of 8.42, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(4-fluorophenyl)-3-methoxyiminopropyl]octadecan-1-amine is sourced from PubChem (CID 10253126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).