2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline

C15H23FN2 — CID 104869696

IUPAC2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline
SMILESC=CCCCN(C)c1cc(C)c(F)cc1[C@H](C)N
InChIInChI=1S/C15H23FN2/c1-5-6-7-8-18(4)15-9-11(2)14(16)10-13(15)12(3)17/h5,9-10,12H,1,6-8,17H2,2-4H3/t12-/m0/s1
InChIKeyMOWPETSFVDOXMP-LBPRGKRZSA-N
MW250.36 g/mol
LogP3.56
Rot. Bonds6

About 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline

2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline (PubChem CID 104869696) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline
PubChem CID104869696
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline
SMILESC=CCCCN(C)c1cc(C)c(F)cc1[C@H](C)N
InChIInChI=1S/C15H23FN2/c1-5-6-7-8-18(4)15-9-11(2)14(16)10-13(15)12(3)17/h5,9-10,12H,1,6-8,17H2,2-4H3/t12-/m0/s1
InChIKeyMOWPETSFVDOXMP-LBPRGKRZSA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.56
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

2-[(1R)-1-aminoethyl]-6-fluoro-N-methyl-N-pent-4-enylaniline
CID 114058799
2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955086
3-[2-[(1R)-1-aminoethyl]-N-cyclobutyl-4-fluoro-5-methylanilino]propan-1-ol
CID 102863419
2-[2-[(1R)-1-aminoethyl]-N-cyclobutyl-4-fluoro-5-methylanilino]ethanol
CID 102863551
2-[2-(1-aminoethyl)-N-cyclobutyl-4-fluoro-5-methylanilino]ethanol
CID 102863487
5-[(1S)-1-aminoethyl]-N-methyl-N-pent-4-enylpyridin-2-amine
CID 104869689
1-[5-fluoro-4-methyl-2-[methyl(2-methylsulfanylethyl)amino]phenyl]ethanol
CID 112661699
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-pentylaniline
CID 63368290
2-[(1R)-1-aminoethyl]-N-(cyclobutylmethyl)-N-ethyl-4-fluoro-5-methylaniline
CID 107399251
N-[2-[(1R)-1-aminoethyl]-4-fluoro-5-methylphenyl]-N-methyloxolan-3-amine
CID 82740352
(1S)-1-[5-fluoro-4-methyl-2-[methyl(2-methylprop-2-enyl)amino]phenyl]ethanol
CID 113498682
2-[1-(ethylamino)ethyl]-4-fluoro-N-(2-methoxyethyl)-5-methyl-N-prop-2-enylaniline
CID 103339205

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline (CID 104869696) is 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline is C=CCCCN(C)c1cc(C)c(F)cc1[C@H](C)N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline?
The InChIKey is MOWPETSFVDOXMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23FN2/c1-5-6-7-8-18(4)15-9-11(2)14(16)10-13(15)12(3)17/h5,9-10,12H,1,6-8,17H2,2-4H3/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline?
2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline has a molecular weight of 250.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-fluoro-N,5-dimethyl-N-pent-4-enylaniline is sourced from PubChem (CID 104869696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).