(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine

C14H22FNO2 — CID 103032866

IUPAC(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
SMILESCOC(C)(C)CCOc1ccc(F)cc1[C@H](C)N
InChIInChI=1S/C14H22FNO2/c1-10(16)12-9-11(15)5-6-13(12)18-8-7-14(2,3)17-4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m0/s1
InChIKeyIIVJNXIPZQCMJR-JTQLQIEISA-N
MW255.33 g/mol
LogP3.04
Rot. Bonds6

About (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine

(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine (PubChem CID 103032866) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
PubChem CID103032866
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
SMILESCOC(C)(C)CCOc1ccc(F)cc1[C@H](C)N
InChIInChI=1S/C14H22FNO2/c1-10(16)12-9-11(15)5-6-13(12)18-8-7-14(2,3)17-4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m0/s1
InChIKeyIIVJNXIPZQCMJR-JTQLQIEISA-N
XLogP3.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-fluoro-2-pentoxyphenyl)ethanamine
CID 63370186
6-[2-(1-aminoethyl)-4-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708861
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
1-[5-fluoro-2-(2-phenylethoxy)phenyl]ethanamine
CID 43128588
(1R)-1-[5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 29003340
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
(1S)-1-[2-(2-butoxyethoxy)-5-fluorophenyl]ethanamine
CID 29003282
(1R)-1-[5-fluoro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
CID 29004893
(1S)-1-[2-methoxy-6-(3-methoxy-3-methylbutoxy)phenyl]ethanamine
CID 106665907
(1R)-1-[5-fluoro-2-(1-methoxypropan-2-yloxy)phenyl]ethanamine
CID 78956396
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-5-fluorophenyl]ethanamine
CID 105402653
(1R)-1-[5-fluoro-2-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006434

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine (CID 103032866) is (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine is COC(C)(C)CCOc1ccc(F)cc1[C@H](C)N.
What is the InChIKey of (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine?
The InChIKey is IIVJNXIPZQCMJR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22FNO2/c1-10(16)12-9-11(15)5-6-13(12)18-8-7-14(2,3)17-4/h5-6,9-10H,7-8,16H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine?
(1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine has a molecular weight of 255.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-(3-methoxy-3-methylbutoxy)phenyl]ethanamine is sourced from PubChem (CID 103032866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).