[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate

C18H21NO2 — CID 91530877

IUPAC[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C[C@@H](C)N)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-3-18(20)21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13(2)19/h4-11,13H,3,12,19H2,1-2H3/t13-/m1/s1
InChIKeyMZKCWPJWHOGAOV-CYBMUJFWSA-N
MW283.37 g/mol
LogP3.56
Rot. Bonds5

About [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate

[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate (PubChem CID 91530877) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
PubChem CID91530877
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C[C@@H](C)N)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-3-18(20)21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13(2)19/h4-11,13H,3,12,19H2,1-2H3/t13-/m1/s1
InChIKeyMZKCWPJWHOGAOV-CYBMUJFWSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate?
The IUPAC name of [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate (CID 91530877) is [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate.
What is the SMILES notation for [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate?
The canonical SMILES for [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate is CCC(=O)Oc1ccc(-c2ccc(C[C@@H](C)N)cc2)cc1.
What is the InChIKey of [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate?
The InChIKey is MZKCWPJWHOGAOV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-18(20)21-17-10-8-16(9-11-17)15-6-4-14(5-7-15)12-13(2)19/h4-11,13H,3,12,19H2,1-2H3/t13-/m1/s1.
What are the key properties of [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate?
[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate has a molecular weight of 283.37 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate is sourced from PubChem (CID 91530877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).