(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine

C12H18FNO — CID 81106656

IUPAC(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
SMILESCc1ccc(OCCCF)c([C@H](C)N)c1
InChIInChI=1S/C12H18FNO/c1-9-4-5-12(15-7-3-6-13)11(8-9)10(2)14/h4-5,8,10H,3,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyYUFBCYXVVFEWKB-JTQLQIEISA-N
MW211.28 g/mol
LogP2.75
Rot. Bonds5

About (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine

(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine (PubChem CID 81106656) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
PubChem CID81106656
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
SMILESCc1ccc(OCCCF)c([C@H](C)N)c1
InChIInChI=1S/C12H18FNO/c1-9-4-5-12(15-7-3-6-13)11(8-9)10(2)14/h4-5,8,10H,3,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyYUFBCYXVVFEWKB-JTQLQIEISA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.75
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

6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
CID 78936428
1-[2-(3-ethoxypropoxy)-5-methylphenyl]ethanamine
CID 65176238
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
1-[2-[2-(diethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 43505039
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
1-[2-(methoxymethoxy)-5-methylphenyl]ethanamine
CID 65365858
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78955036

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine (CID 81106656) is (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine is Cc1ccc(OCCCF)c([C@H](C)N)c1.
What is the InChIKey of (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine?
The InChIKey is YUFBCYXVVFEWKB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18FNO/c1-9-4-5-12(15-7-3-6-13)11(8-9)10(2)14/h4-5,8,10H,3,6-7,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine?
(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine has a molecular weight of 211.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine is sourced from PubChem (CID 81106656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).