4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline

C12H15FN2 — CID 107796737

IUPAC4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline
SMILESC#CCN(CC)Cc1ccc(N)cc1F
InChIInChI=1S/C12H15FN2/c1-3-7-15(4-2)9-10-5-6-11(14)8-12(10)13/h1,5-6,8H,4,7,9,14H2,2H3
InChIKeySOAWSXCUNJFSHK-UHFFFAOYSA-N
MW206.26 g/mol
LogP1.86
Rot. Bonds4

About 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline

4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline (PubChem CID 107796737) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline
PubChem CID107796737
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline
SMILESC#CCN(CC)Cc1ccc(N)cc1F
InChIInChI=1S/C12H15FN2/c1-3-7-15(4-2)9-10-5-6-11(14)8-12(10)13/h1,5-6,8H,4,7,9,14H2,2H3
InChIKeySOAWSXCUNJFSHK-UHFFFAOYSA-N
XLogP1.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-ethylprop-2-yn-1-amine
CID 107455452
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-fluoroaniline
CID 64770417
2-[(4-amino-2-fluorophenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 64769835
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193
N-[[3-[[ethyl(prop-2-ynyl)amino]methyl]-4-fluorophenyl]methyl]propan-2-amine
CID 107455460
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
3-[[(2,4-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 62196361
4-[(N-ethyl-4-methylanilino)methyl]-3-fluoroaniline
CID 64768076
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
N-ethyl-N-[(2-fluoro-4-iodophenyl)methyl]ethanamine
CID 90022808

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline?
The IUPAC name of 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline (CID 107796737) is 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline.
What is the SMILES notation for 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline?
The canonical SMILES for 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline is C#CCN(CC)Cc1ccc(N)cc1F.
What is the InChIKey of 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline?
The InChIKey is SOAWSXCUNJFSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-3-7-15(4-2)9-10-5-6-11(14)8-12(10)13/h1,5-6,8H,4,7,9,14H2,2H3.
What are the key properties of 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline?
4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline has a molecular weight of 206.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(prop-2-ynyl)amino]methyl]-3-fluoroaniline is sourced from PubChem (CID 107796737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).