pentan-3-yl 3-(3-aminophenyl)propanoate

C14H21NO2 — CID 80701081

IUPACpentan-3-yl 3-(3-aminophenyl)propanoate
SMILESCCC(CC)OC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO2/c1-3-13(4-2)17-14(16)9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3
InChIKeyXTEMSIIYHXCOOW-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.93
Rot. Bonds6

About pentan-3-yl 3-(3-aminophenyl)propanoate

pentan-3-yl 3-(3-aminophenyl)propanoate (PubChem CID 80701081) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is pentan-3-yl 3-(3-aminophenyl)propanoate.

Molecular Properties

Compound Namepentan-3-yl 3-(3-aminophenyl)propanoate
PubChem CID80701081
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namepentan-3-yl 3-(3-aminophenyl)propanoate
SMILESCCC(CC)OC(=O)CCc1cccc(N)c1
InChIInChI=1S/C14H21NO2/c1-3-13(4-2)17-14(16)9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3
InChIKeyXTEMSIIYHXCOOW-UHFFFAOYSA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-aminophenyl)propanoyloxy]acetic acid
CID 80701511
1-(3-aminophenyl)-5-methylheptan-3-one
CID 116603308
(3-methoxy-3-oxopropyl) 3-(3-aminophenyl)propanoate
CID 80701078
[2-(diethylamino)-2-oxoethyl] 3-(3-aminophenyl)propanoate
CID 80701327
3-(3-aminophenyl)-N-(3-methylpentan-2-yl)propanamide
CID 54955617
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
4-hydroxybutyl 3-(3-aminophenyl)propanoate
CID 80700713
3-(3-aminophenyl)-N-ethyl-N-propan-2-ylpropanamide
CID 43309224
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
(4-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80701666

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 3-(3-aminophenyl)propanoate?
The IUPAC name of pentan-3-yl 3-(3-aminophenyl)propanoate (CID 80701081) is pentan-3-yl 3-(3-aminophenyl)propanoate.
What is the SMILES notation for pentan-3-yl 3-(3-aminophenyl)propanoate?
The canonical SMILES for pentan-3-yl 3-(3-aminophenyl)propanoate is CCC(CC)OC(=O)CCc1cccc(N)c1.
What is the InChIKey of pentan-3-yl 3-(3-aminophenyl)propanoate?
The InChIKey is XTEMSIIYHXCOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-13(4-2)17-14(16)9-8-11-6-5-7-12(15)10-11/h5-7,10,13H,3-4,8-9,15H2,1-2H3.
What are the key properties of pentan-3-yl 3-(3-aminophenyl)propanoate?
pentan-3-yl 3-(3-aminophenyl)propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 3-(3-aminophenyl)propanoate is sourced from PubChem (CID 80701081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).