N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline

C12H18FN3O — CID 153384814

IUPACN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline
SMILESCNc1ccccc1.NC/C(=C\F)CNC=O
InChIInChI=1S/C7H9N.C5H9FN2O/c1-8-7-5-3-2-4-6-7;6-1-5(2-7)3-8-4-9/h2-6,8H,1H3;1,4H,2-3,7H2,(H,8,9)/b;5-1+
InChIKeyITSWMYQROZCSMG-NRQZSLRPSA-N
MW239.29 g/mol
LogP1.27
Rot. Bonds5

About N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline

N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline (PubChem CID 153384814) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline.

Molecular Properties

Compound NameN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline
PubChem CID153384814
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC NameN-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline
SMILESCNc1ccccc1.NC/C(=C\F)CNC=O
InChIInChI=1S/C7H9N.C5H9FN2O/c1-8-7-5-3-2-4-6-7;6-1-5(2-7)3-8-4-9/h2-6,8H,1H3;1,4H,2-3,7H2,(H,8,9)/b;5-1+
InChIKeyITSWMYQROZCSMG-NRQZSLRPSA-N
XLogP1.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide
CID 153384815
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431
CID 157283458
CID 157283458
azane;(E)-2-benzyl-3-fluoroprop-2-en-1-amine
CID 70522595
magnesium;N-methylaniline;bromide
CID 173157225
potassium;hydride;N-methylaniline
CID 174147350
N-methylaniline;N-prop-2-enylprop-2-en-1-amine
CID 23221751
butane;ethane;N-methylaniline
CID 143420786
ethane;2-formamido-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;N-methylaniline
CID 143051819
2-(2-methoxyethoxy)acetaldehyde;N-methylaniline
CID 142275920
(E)-3-fluoro-2-[(4-phenylphenyl)methyl]prop-2-en-1-amine
CID 66982865
magnesium;hydride;N-methylaniline;hydrobromide
CID 173230530

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline?
The IUPAC name of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline (CID 153384814) is N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline.
What is the SMILES notation for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline?
The canonical SMILES for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline is CNc1ccccc1.NC/C(=C\F)CNC=O.
What is the InChIKey of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline?
The InChIKey is ITSWMYQROZCSMG-NRQZSLRPSA-N. The full InChI is InChI=1S/C7H9N.C5H9FN2O/c1-8-7-5-3-2-4-6-7;6-1-5(2-7)3-8-4-9/h2-6,8H,1H3;1,4H,2-3,7H2,(H,8,9)/b;5-1+.
What are the key properties of N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline?
N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline has a molecular weight of 239.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]formamide;N-methylaniline is sourced from PubChem (CID 153384814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).