4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde

C18H27FN2O2 — CID 155151137

IUPAC4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde
SMILESCN(CCc1cc(OC/C(=C/F)CN)ccc1C=O)C(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)21(4)8-7-15-9-17(6-5-16(15)12-22)23-13-14(10-19)11-20/h5-6,9-10,12H,7-8,11,13,20H2,1-4H3/b14-10+
InChIKeySKXYALMSXKWPJJ-GXDHUFHOSA-N
MW322.42 g/mol
LogP2.96
Rot. Bonds8

About 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde

4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde (PubChem CID 155151137) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde
PubChem CID155151137
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Name4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde
SMILESCN(CCc1cc(OC/C(=C/F)CN)ccc1C=O)C(C)(C)C
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)21(4)8-7-15-9-17(6-5-16(15)12-22)23-13-14(10-19)11-20/h5-6,9-10,12H,7-8,11,13,20H2,1-4H3/b14-10+
InChIKeySKXYALMSXKWPJJ-GXDHUFHOSA-N
XLogP2.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]quinolin-2-yl]-2,2-dimethylpropanamide
CID 146492847
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxyethyl)formamide
CID 137473320
(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-en-1-amine
CID 175408443
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
CID 137468653
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine
CID 146453965
(E)-3-fluoro-2-[[2-(2-propan-2-yloxyethoxy)quinolin-6-yl]oxymethyl]prop-2-en-1-amine
CID 146492865
ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate
CID 137473329
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde (CID 155151137) is 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde is CN(CCc1cc(OC/C(=C/F)CN)ccc1C=O)C(C)(C)C.
What is the InChIKey of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde?
The InChIKey is SKXYALMSXKWPJJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)21(4)8-7-15-9-17(6-5-16(15)12-22)23-13-14(10-19)11-20/h5-6,9-10,12H,7-8,11,13,20H2,1-4H3/b14-10+.
What are the key properties of 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde?
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde has a molecular weight of 322.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-[2-[tert-butyl(methyl)amino]ethyl]benzaldehyde is sourced from PubChem (CID 155151137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).