1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol

C17H28FNO2 — CID 81352872

IUPAC1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C17H28FNO2/c1-13(2)6-5-9-21-12-17(20)11-19-14(3)15-7-4-8-16(18)10-15/h4,7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-3H3/t14-,17?/m0/s1
InChIKeyRAKMLIYLSICAOY-MBIQTGHCSA-N
MW297.41 g/mol
LogP3.29
Rot. Bonds10

About 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol

1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol (PubChem CID 81352872) has the molecular formula C17H28FNO2 and a molecular weight of 297.41 g/mol. Its IUPAC name is 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
PubChem CID81352872
Molecular FormulaC17H28FNO2
Molecular Weight297.41 g/mol
Exact Mass297.21
IUPAC Name1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C17H28FNO2/c1-13(2)6-5-9-21-12-17(20)11-19-14(3)15-7-4-8-16(18)10-15/h4,7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-3H3/t14-,17?/m0/s1
InChIKeyRAKMLIYLSICAOY-MBIQTGHCSA-N
XLogP3.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989658
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol
CID 81356129
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
1-(4-methylpentoxy)-3-(1-phenylpropylamino)propan-2-ol
CID 62303856
1-(4-methylpentoxy)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60901755
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
1-(5-fluoro-2-methylanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60902028
1-cyclopentyl-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 103158093
1-[1-(3-bromophenyl)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 60746287
1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81348160
1-[1-(4-fluorophenyl)ethylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989639

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol (CID 81352872) is 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CN[C@@H](C)c1cccc(F)c1.
What is the InChIKey of 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is RAKMLIYLSICAOY-MBIQTGHCSA-N. The full InChI is InChI=1S/C17H28FNO2/c1-13(2)6-5-9-21-12-17(20)11-19-14(3)15-7-4-8-16(18)10-15/h4,7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-3H3/t14-,17?/m0/s1.
What are the key properties of 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol?
1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 297.41 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 81352872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).