[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate

C16H23NO2 — CID 82532826

IUPAC[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
SMILESCCCNCCc1ccc(OC(=O)C2CCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-11-17-12-10-13-6-8-15(9-7-13)19-16(18)14-4-3-5-14/h6-9,14,17H,2-5,10-12H2,1H3
InChIKeyQVXGSGZMQPNQHE-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds7

About [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate

[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate (PubChem CID 82532826) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
PubChem CID82532826
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
SMILESCCCNCCc1ccc(OC(=O)C2CCC2)cc1
InChIInChI=1S/C16H23NO2/c1-2-11-17-12-10-13-6-8-15(9-7-13)19-16(18)14-4-3-5-14/h6-9,14,17H,2-5,10-12H2,1H3
InChIKeyQVXGSGZMQPNQHE-UHFFFAOYSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.93
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

trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
(4-acetylphenyl) cyclobutanecarboxylate
CID 10536787
[4-[2-[4-(phenoxymethoxy)phenyl]ethyl]phenyl] cyclohexanecarboxylate
CID 20724203
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
bis[4-(butylaminooxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 89155618
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246

Frequently Asked Questions

What is the IUPAC name of [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate?
The IUPAC name of [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate (CID 82532826) is [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate.
What is the SMILES notation for [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate?
The canonical SMILES for [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate is CCCNCCc1ccc(OC(=O)C2CCC2)cc1.
What is the InChIKey of [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate?
The InChIKey is QVXGSGZMQPNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-11-17-12-10-13-6-8-15(9-7-13)19-16(18)14-4-3-5-14/h6-9,14,17H,2-5,10-12H2,1H3.
What are the key properties of [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate?
[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate is sourced from PubChem (CID 82532826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).