(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine

C12H18FNO — CID 2182577

IUPAC(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine
SMILESCC[C@H](C)NCCOc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyGWERFYAUHIWJAQ-JTQLQIEISA-N
MW211.28 g/mol
LogP2.59
Rot. Bonds6

About (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine

(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine (PubChem CID 2182577) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine
PubChem CID2182577
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine
SMILESCC[C@H](C)NCCOc1ccc(F)cc1
InChIInChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/t10-/m0/s1
InChIKeyGWERFYAUHIWJAQ-JTQLQIEISA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine (CID 2182577) is (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine is CC[C@H](C)NCCOc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine?
The InChIKey is GWERFYAUHIWJAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18FNO/c1-3-10(2)14-8-9-15-12-6-4-11(13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine?
(2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine has a molecular weight of 211.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 2182577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).