4-cyanobutyl 2-(3-aminophenyl)propanoate

C14H18N2O2 — CID 106592466

IUPAC4-cyanobutyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCCCCC#N)c1cccc(N)c1
InChIInChI=1S/C14H18N2O2/c1-11(12-6-5-7-13(16)10-12)14(17)18-9-4-2-3-8-15/h5-7,10-11H,2-4,9,16H2,1H3
InChIKeyIHQOWOAPKUOHKP-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.61
Rot. Bonds6

About 4-cyanobutyl 2-(3-aminophenyl)propanoate

4-cyanobutyl 2-(3-aminophenyl)propanoate (PubChem CID 106592466) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-cyanobutyl 2-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name4-cyanobutyl 2-(3-aminophenyl)propanoate
PubChem CID106592466
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-cyanobutyl 2-(3-aminophenyl)propanoate
SMILESCC(C(=O)OCCCCC#N)c1cccc(N)c1
InChIInChI=1S/C14H18N2O2/c1-11(12-6-5-7-13(16)10-12)14(17)18-9-4-2-3-8-15/h5-7,10-11H,2-4,9,16H2,1H3
InChIKeyIHQOWOAPKUOHKP-UHFFFAOYSA-N
XLogP2.61
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
CID 106592484
2-cyanoethyl 2-phenylpropanoate
CID 172839466
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
2-(2-hydroxyethoxy)ethyl 2-(3-aminophenyl)propanoate
CID 106592581
(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
CID 106592409
(2-cyanophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592473
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
2-(3-aminophenyl)-N-(4-propan-2-yloxybutyl)propanamide
CID 106006140
2-(3-aminophenyl)propanoate
CID 71650577
2-(3-aminophenyl)-N-methyl-N-pentan-3-ylpropanamide
CID 106590925
pentyl (2S)-2-phenylpropanoate
CID 70845237
(2-oxo-2-piperidin-1-ylethyl) 2-(3-aminophenyl)propanoate
CID 106592536

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl 2-(3-aminophenyl)propanoate?
The IUPAC name of 4-cyanobutyl 2-(3-aminophenyl)propanoate (CID 106592466) is 4-cyanobutyl 2-(3-aminophenyl)propanoate.
What is the SMILES notation for 4-cyanobutyl 2-(3-aminophenyl)propanoate?
The canonical SMILES for 4-cyanobutyl 2-(3-aminophenyl)propanoate is CC(C(=O)OCCCCC#N)c1cccc(N)c1.
What is the InChIKey of 4-cyanobutyl 2-(3-aminophenyl)propanoate?
The InChIKey is IHQOWOAPKUOHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(12-6-5-7-13(16)10-12)14(17)18-9-4-2-3-8-15/h5-7,10-11H,2-4,9,16H2,1H3.
What are the key properties of 4-cyanobutyl 2-(3-aminophenyl)propanoate?
4-cyanobutyl 2-(3-aminophenyl)propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl 2-(3-aminophenyl)propanoate is sourced from PubChem (CID 106592466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).