[2-(pentylamino)phenyl] propanoate

C14H21NO2 — CID 90097401

IUPAC[2-(pentylamino)phenyl] propanoate
SMILESCCCCCNc1ccccc1OC(=O)CC
InChIInChI=1S/C14H21NO2/c1-3-5-8-11-15-12-9-6-7-10-13(12)17-14(16)4-2/h6-7,9-10,15H,3-5,8,11H2,1-2H3
InChIKeyRLCIMQJSSVYFCG-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.60
Rot. Bonds7

About [2-(pentylamino)phenyl] propanoate

[2-(pentylamino)phenyl] propanoate (PubChem CID 90097401) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [2-(pentylamino)phenyl] propanoate.

Molecular Properties

Compound Name[2-(pentylamino)phenyl] propanoate
PubChem CID90097401
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[2-(pentylamino)phenyl] propanoate
SMILESCCCCCNc1ccccc1OC(=O)CC
InChIInChI=1S/C14H21NO2/c1-3-5-8-11-15-12-9-6-7-10-13(12)17-14(16)4-2/h6-7,9-10,15H,3-5,8,11H2,1-2H3
InChIKeyRLCIMQJSSVYFCG-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(propan-2-ylamino)phenyl] propanoate
CID 166978043
2-ethoxy-N-nonylaniline
CID 43129179
N-decyl-2-(difluoromethoxy)aniline
CID 63489062
2-(difluoromethoxy)-N-hexylaniline
CID 28877775
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
(2-hexylphenyl) propanoate
CID 173224312
4-(2-butoxyanilino)butan-1-ol
CID 54803446
(2-propanoyloxyphenyl) 2-propyloctanoate
CID 90024709
2-(tetradecylamino)benzoic acid
CID 15090293
2-(hexadecylamino)phenol
CID 154256819
N-pentyl-3-(2-propan-2-yloxyanilino)propanamide
CID 109032164
2-(2-ethoxyethoxy)-N-hexylaniline
CID 54801767

Frequently Asked Questions

What is the IUPAC name of [2-(pentylamino)phenyl] propanoate?
The IUPAC name of [2-(pentylamino)phenyl] propanoate (CID 90097401) is [2-(pentylamino)phenyl] propanoate.
What is the SMILES notation for [2-(pentylamino)phenyl] propanoate?
The canonical SMILES for [2-(pentylamino)phenyl] propanoate is CCCCCNc1ccccc1OC(=O)CC.
What is the InChIKey of [2-(pentylamino)phenyl] propanoate?
The InChIKey is RLCIMQJSSVYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-8-11-15-12-9-6-7-10-13(12)17-14(16)4-2/h6-7,9-10,15H,3-5,8,11H2,1-2H3.
What are the key properties of [2-(pentylamino)phenyl] propanoate?
[2-(pentylamino)phenyl] propanoate has a molecular weight of 235.33 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pentylamino)phenyl] propanoate is sourced from PubChem (CID 90097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).