1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine

C13H18FNO — CID 107456756

IUPAC1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine
SMILESC=CCCOCc1cc(CNC)ccc1F
InChIInChI=1S/C13H18FNO/c1-3-4-7-16-10-12-8-11(9-15-2)5-6-13(12)14/h3,5-6,8,15H,1,4,7,9-10H2,2H3
InChIKeyYRNXREULWZJAPU-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.64
Rot. Bonds7

About 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine

1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine (PubChem CID 107456756) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine
PubChem CID107456756
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine
SMILESC=CCCOCc1cc(CNC)ccc1F
InChIInChI=1S/C13H18FNO/c1-3-4-7-16-10-12-8-11(9-15-2)5-6-13(12)14/h3,5-6,8,15H,1,4,7,9-10H2,2H3
InChIKeyYRNXREULWZJAPU-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-methylpent-4-en-1-amine
CID 107455677
1-[3-(cyclohexylmethoxymethyl)-4-fluorophenyl]-N-methylmethanamine
CID 107457623
N-methyl-1-[4-(pent-4-enoxymethyl)phenyl]methanamine
CID 79114272
1-[4-fluoro-3-[(4-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107457393
1-[3-[(3,4-difluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457584
1-[4-fluoro-3-(1-methoxypropan-2-yloxymethyl)phenyl]-N-methylmethanamine
CID 107457726
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 107454826
1-[3-[(4-ethoxyphenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457271
2-but-3-enoxy-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 103854452
N-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
2-[4-(but-3-enoxymethyl)phenyl]-N-methylethanamine
CID 105348956
N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 107457069

Frequently Asked Questions

What is the IUPAC name of 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine (CID 107456756) is 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine is C=CCCOCc1cc(CNC)ccc1F.
What is the InChIKey of 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine?
The InChIKey is YRNXREULWZJAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-4-7-16-10-12-8-11(9-15-2)5-6-13(12)14/h3,5-6,8,15H,1,4,7,9-10H2,2H3.
What are the key properties of 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine?
1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine has a molecular weight of 223.29 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(but-3-enoxymethyl)-4-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 107456756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).