4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide

C14H21FN2O2S — CID 137468653

IUPAC4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
SMILESCC(C)N(C)S(=O)c1ccc(OC/C(=C\F)CN)cc1
InChIInChI=1S/C14H21FN2O2S/c1-11(2)17(3)20(18)14-6-4-13(5-7-14)19-10-12(8-15)9-16/h4-8,11H,9-10,16H2,1-3H3/b12-8-
InChIKeyAZOQHTWKNMQTLU-WQLSENKSSA-N
MW300.40 g/mol
LogP2.24
Rot. Bonds7

About 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide

4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide (PubChem CID 137468653) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide.

Molecular Properties

Compound Name4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
PubChem CID137468653
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC Name4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide
SMILESCC(C)N(C)S(=O)c1ccc(OC/C(=C\F)CN)cc1
InChIInChI=1S/C14H21FN2O2S/c1-11(2)17(3)20(18)14-6-4-13(5-7-14)19-10-12(8-15)9-16/h4-8,11H,9-10,16H2,1-3H3/b12-8-
InChIKeyAZOQHTWKNMQTLU-WQLSENKSSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzenesulfonamide
CID 118117304
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744
(E)-3-fluoro-2-[[4-(methylaminosulfanyl)phenoxy]methyl]prop-2-en-1-amine
CID 134377206
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652
N-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-N-(2-methoxyethyl)formamide
CID 137473320
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
4-[(2Z)-2-(fluoromethylidene)butoxy]-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 122497218
3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
(E)-2-[[4-(3,3-dimethyl-2,4-dihydropyrrol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;dihydrochloride
CID 159110918

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide?
The IUPAC name of 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide (CID 137468653) is 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide.
What is the SMILES notation for 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide?
The canonical SMILES for 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide is CC(C)N(C)S(=O)c1ccc(OC/C(=C\F)CN)cc1.
What is the InChIKey of 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide?
The InChIKey is AZOQHTWKNMQTLU-WQLSENKSSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-11(2)17(3)20(18)14-6-4-13(5-7-14)19-10-12(8-15)9-16/h4-8,11H,9-10,16H2,1-3H3/b12-8-.
What are the key properties of 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide?
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide has a molecular weight of 300.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-methyl-N-propan-2-ylbenzenesulfinamide is sourced from PubChem (CID 137468653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).