[2-(aminomethyl)phenyl] pentanoate

C12H17NO2 — CID 174757201

IUPAC[2-(aminomethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccccc1CN
InChIInChI=1S/C12H17NO2/c1-2-3-8-12(14)15-11-7-5-4-6-10(11)9-13/h4-7H,2-3,8-9,13H2,1H3
InChIKeyIJYXQCBOHWJDRN-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.24
Rot. Bonds5

About [2-(aminomethyl)phenyl] pentanoate

[2-(aminomethyl)phenyl] pentanoate (PubChem CID 174757201) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl] pentanoate.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl] pentanoate
PubChem CID174757201
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[2-(aminomethyl)phenyl] pentanoate
SMILESCCCCC(=O)Oc1ccccc1CN
InChIInChI=1S/C12H17NO2/c1-2-3-8-12(14)15-11-7-5-4-6-10(11)9-13/h4-7H,2-3,8-9,13H2,1H3
InChIKeyIJYXQCBOHWJDRN-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-butylphenyl) heptanoate
CID 174752074
1-O-butyl 5-O-(2-propylphenyl) pentanedioate
CID 91708640
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
10-O-(2-ethylphenyl) 1-O-propyl decanedioate
CID 91711670
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
(2-amino-3-hydroxyphenyl) pentanoate
CID 57028782
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
(2-pentanoyloxyphenyl) 2-methylnonanoate
CID 90024209

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl] pentanoate?
The IUPAC name of [2-(aminomethyl)phenyl] pentanoate (CID 174757201) is [2-(aminomethyl)phenyl] pentanoate.
What is the SMILES notation for [2-(aminomethyl)phenyl] pentanoate?
The canonical SMILES for [2-(aminomethyl)phenyl] pentanoate is CCCCC(=O)Oc1ccccc1CN.
What is the InChIKey of [2-(aminomethyl)phenyl] pentanoate?
The InChIKey is IJYXQCBOHWJDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-8-12(14)15-11-7-5-4-6-10(11)9-13/h4-7H,2-3,8-9,13H2,1H3.
What are the key properties of [2-(aminomethyl)phenyl] pentanoate?
[2-(aminomethyl)phenyl] pentanoate has a molecular weight of 207.27 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)phenyl] pentanoate is sourced from PubChem (CID 174757201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).