N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine

C13H20FNO — CID 82811514

IUPACN-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine
SMILESCCNCCC(C)c1cccc(OC)c1F
InChIInChI=1S/C13H20FNO/c1-4-15-9-8-10(2)11-6-5-7-12(16-3)13(11)14/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyLDLFVJFVWIMVCL-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.94
Rot. Bonds6

About N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine

N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine (PubChem CID 82811514) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine
PubChem CID82811514
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC NameN-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine
SMILESCCNCCC(C)c1cccc(OC)c1F
InChIInChI=1S/C13H20FNO/c1-4-15-9-8-10(2)11-6-5-7-12(16-3)13(11)14/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeyLDLFVJFVWIMVCL-UHFFFAOYSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
CID 81019509
N-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-amine
CID 82807914
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
N-[(2-fluoro-3-methoxyphenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 82793003
1-(2-fluoro-3-methoxyphenyl)-2-methylpentan-1-ol
CID 82805526
1-(2-fluoro-3-methoxyphenyl)-4-methylpentan-1-ol
CID 82808505
1-(2-fluoro-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 167713058
1-(2-fluoro-3-methoxyphenyl)pentane-1,2-diol
CID 103454923
N-ethylethanamine;1-methoxy-2-[1-(2-methoxyphenyl)-2-methylpropyl]benzene
CID 70442354
N-ethyl-2-ethylsulfanyl-1-(2-fluoro-3-methoxyphenyl)ethanamine
CID 82807322
N-[(2-fluoro-3-methoxyphenyl)-(1-methylcyclopropyl)methyl]ethanamine
CID 82811953
N-[(3,5-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 82791869

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine?
The IUPAC name of N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine (CID 82811514) is N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine?
The canonical SMILES for N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine is CCNCCC(C)c1cccc(OC)c1F.
What is the InChIKey of N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine?
The InChIKey is LDLFVJFVWIMVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-4-15-9-8-10(2)11-6-5-7-12(16-3)13(11)14/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine?
N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-fluoro-3-methoxyphenyl)butan-1-amine is sourced from PubChem (CID 82811514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).