(3-methylphenyl) 3-aminopropanoate

C10H13NO2 — CID 82111471

IUPAC(3-methylphenyl) 3-aminopropanoate
SMILESCc1cccc(OC(=O)CCN)c1
InChIInChI=1S/C10H13NO2/c1-8-3-2-4-9(7-8)13-10(12)5-6-11/h2-4,7H,5-6,11H2,1H3
InChIKeyHAVFZFYDMBQDSN-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.25
Rot. Bonds3

About (3-methylphenyl) 3-aminopropanoate

(3-methylphenyl) 3-aminopropanoate (PubChem CID 82111471) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3-methylphenyl) 3-aminopropanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-aminopropanoate
PubChem CID82111471
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3-methylphenyl) 3-aminopropanoate
SMILESCc1cccc(OC(=O)CCN)c1
InChIInChI=1S/C10H13NO2/c1-8-3-2-4-9(7-8)13-10(12)5-6-11/h2-4,7H,5-6,11H2,1H3
InChIKeyHAVFZFYDMBQDSN-UHFFFAOYSA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.25
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

bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
(3-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886604
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-aminopropanoate?
The IUPAC name of (3-methylphenyl) 3-aminopropanoate (CID 82111471) is (3-methylphenyl) 3-aminopropanoate.
What is the SMILES notation for (3-methylphenyl) 3-aminopropanoate?
The canonical SMILES for (3-methylphenyl) 3-aminopropanoate is Cc1cccc(OC(=O)CCN)c1.
What is the InChIKey of (3-methylphenyl) 3-aminopropanoate?
The InChIKey is HAVFZFYDMBQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8-3-2-4-9(7-8)13-10(12)5-6-11/h2-4,7H,5-6,11H2,1H3.
What are the key properties of (3-methylphenyl) 3-aminopropanoate?
(3-methylphenyl) 3-aminopropanoate has a molecular weight of 179.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-aminopropanoate is sourced from PubChem (CID 82111471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).