6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol

C15H25NO2 — CID 107702679

IUPAC6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
SMILESCc1ccc(OCCCCCCO)c([C@H](C)N)c1
InChIInChI=1S/C15H25NO2/c1-12-7-8-15(14(11-12)13(2)16)18-10-6-4-3-5-9-17/h7-8,11,13,17H,3-6,9-10,16H2,1-2H3/t13-/m0/s1
InChIKeyDMLCKHSRKWTOEQ-ZDUSSCGKSA-N
MW251.37 g/mol
LogP2.95
Rot. Bonds8

About 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol

6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol (PubChem CID 107702679) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol.

Molecular Properties

Compound Name6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
PubChem CID107702679
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
SMILESCc1ccc(OCCCCCCO)c([C@H](C)N)c1
InChIInChI=1S/C15H25NO2/c1-12-7-8-15(14(11-12)13(2)16)18-10-6-4-3-5-9-17/h7-8,11,13,17H,3-6,9-10,16H2,1-2H3/t13-/m0/s1
InChIKeyDMLCKHSRKWTOEQ-ZDUSSCGKSA-N
XLogP2.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.95
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

6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
CID 81106656
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
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
methyl 3-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78955036
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
1-[2-[2-(diethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 43505039

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol?
The IUPAC name of 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol (CID 107702679) is 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol.
What is the SMILES notation for 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol?
The canonical SMILES for 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol is Cc1ccc(OCCCCCCO)c([C@H](C)N)c1.
What is the InChIKey of 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol?
The InChIKey is DMLCKHSRKWTOEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO2/c1-12-7-8-15(14(11-12)13(2)16)18-10-6-4-3-5-9-17/h7-8,11,13,17H,3-6,9-10,16H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol?
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol has a molecular weight of 251.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol is sourced from PubChem (CID 107702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).