methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate

C15H23NO3 — CID 54323327

IUPACmethyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(O)CCCCCN)cc1
InChIInChI=1S/C15H23NO3/c1-19-15(18)11-12-6-8-13(9-7-12)14(17)5-3-2-4-10-16/h6-9,14,17H,2-5,10-11,16H2,1H3
InChIKeySTEIRPCDKIGNMT-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.95
Rot. Bonds8

About methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate

methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate (PubChem CID 54323327) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
PubChem CID54323327
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(O)CCCCCN)cc1
InChIInChI=1S/C15H23NO3/c1-19-15(18)11-12-6-8-13(9-7-12)14(17)5-3-2-4-10-16/h6-9,14,17H,2-5,10-11,16H2,1H3
InChIKeySTEIRPCDKIGNMT-UHFFFAOYSA-N
XLogP1.95
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
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CID 82347165
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CID 174502469
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-[4-(acetyloxymethyl)phenyl]acetate
CID 14793789
7-amino-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]heptanamide
CID 119730561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate (CID 54323327) is methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate is COC(=O)Cc1ccc(C(O)CCCCCN)cc1.
What is the InChIKey of methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate?
The InChIKey is STEIRPCDKIGNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-19-15(18)11-12-6-8-13(9-7-12)14(17)5-3-2-4-10-16/h6-9,14,17H,2-5,10-11,16H2,1H3.
What are the key properties of methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate?
methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate has a molecular weight of 265.35 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-amino-1-hydroxyhexyl)phenyl]acetate is sourced from PubChem (CID 54323327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).