[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate

C17H27NO4 — CID 90870852

IUPAC[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate
SMILESCCCCC(CCOC(C)N)C(=O)Oc1ccc(CO)cc1
InChIInChI=1S/C17H27NO4/c1-3-4-5-15(10-11-21-13(2)18)17(20)22-16-8-6-14(12-19)7-9-16/h6-9,13,15,19H,3-5,10-12,18H2,1-2H3
InChIKeyBAMSCWKRYIMSGC-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.60
Rot. Bonds10

About [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate

[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate (PubChem CID 90870852) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate
PubChem CID90870852
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate
SMILESCCCCC(CCOC(C)N)C(=O)Oc1ccc(CO)cc1
InChIInChI=1S/C17H27NO4/c1-3-4-5-15(10-11-21-13(2)18)17(20)22-16-8-6-14(12-19)7-9-16/h6-9,13,15,19H,3-5,10-12,18H2,1-2H3
InChIKeyBAMSCWKRYIMSGC-UHFFFAOYSA-N
XLogP2.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) 4-methoxy-2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2-(2-methoxyethyl)hexanoate;methane
CID 159806604
phenyl 2-ethylhexanoate
CID 11106897
butyl 2-[4-(hydroxymethyl)phenoxy]acetate
CID 54941444
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
(4-phenylphenyl) 2-hexyldecanoate
CID 135345498
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
CID 169242939
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185
(4-methoxyphenyl) 2-methylhexanoate
CID 174280566
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
CID 88561513
CID 88561513
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate?
The IUPAC name of [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate (CID 90870852) is [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate is CCCCC(CCOC(C)N)C(=O)Oc1ccc(CO)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate?
The InChIKey is BAMSCWKRYIMSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-3-4-5-15(10-11-21-13(2)18)17(20)22-16-8-6-14(12-19)7-9-16/h6-9,13,15,19H,3-5,10-12,18H2,1-2H3.
What are the key properties of [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate?
[4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate has a molecular weight of 309.41 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl] 2-[2-(1-aminoethoxy)ethyl]hexanoate is sourced from PubChem (CID 90870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).