4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline

C13H21FN2O — CID 55188888

IUPAC4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
SMILESCOCC(C)N(C)c1ccc([C@H](C)N)cc1F
InChIInChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)13-6-5-11(10(2)15)7-12(13)14/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1
InChIKeyKMIORCZUPZZMGP-AXDSSHIGSA-N
MW240.32 g/mol
LogP2.32
Rot. Bonds5

About 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline

4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline (PubChem CID 55188888) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
PubChem CID55188888
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
SMILESCOCC(C)N(C)c1ccc([C@H](C)N)cc1F
InChIInChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)13-6-5-11(10(2)15)7-12(13)14/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1
InChIKeyKMIORCZUPZZMGP-AXDSSHIGSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-aminoethyl]-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 78935421
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-(2-methoxyethyl)aniline
CID 63368752
4-[(1R)-1-aminoethyl]-N-ethyl-2-fluoro-N-methylaniline
CID 63368247
4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188889
4-[(1S)-1-aminoethyl]-2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 78934764
4-(1-aminoethyl)-N-ethyl-2-fluoro-N-propan-2-ylaniline
CID 43265907
4-[(1R)-1-aminoethyl]-2-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 63368969
2-[4-[(1S)-1-aminoethyl]-2-fluoro-N-methylanilino]ethanol
CID 78934460
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
2-N-(1-methoxypropan-2-yl)-2-N-methylbenzene-1,2-diamine
CID 61449915

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline (CID 55188888) is 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline is COCC(C)N(C)c1ccc([C@H](C)N)cc1F.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
The InChIKey is KMIORCZUPZZMGP-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-9(8-17-4)16(3)13-6-5-11(10(2)15)7-12(13)14/h5-7,9-10H,8,15H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline?
4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline has a molecular weight of 240.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline is sourced from PubChem (CID 55188888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).