[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate

C13H17NO2 — CID 170864830

IUPAC[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
SMILESCC(N)Cc1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C13H17NO2/c1-9(14)8-10-2-6-12(7-3-10)16-13(15)11-4-5-11/h2-3,6-7,9,11H,4-5,8,14H2,1H3
InChIKeyYTFXLQRUJHDYMB-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.89
Rot. Bonds4

About [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate

[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate (PubChem CID 170864830) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
PubChem CID170864830
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
SMILESCC(N)Cc1ccc(OC(=O)C2CC2)cc1
InChIInChI=1S/C13H17NO2/c1-9(14)8-10-2-6-12(7-3-10)16-13(15)11-4-5-11/h2-3,6-7,9,11H,4-5,8,14H2,1H3
InChIKeyYTFXLQRUJHDYMB-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminopropyl)phenyl] propanoate
CID 67868475
[4-(2-aminopropyl)phenyl] carbamate
CID 57045083
[4-[(2R)-2-aminopropyl]phenyl] carbamate
CID 66608683
[4-[4-[(2R)-2-aminopropyl]phenyl]phenyl] propanoate
CID 91530877
bis[4-(acetyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate;molecular hydrogen
CID 159835979
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
bis[4-(prop-2-enoyloxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 134310367
(4-ethylphenyl) 4-formylcyclohexane-1-carboxylate
CID 163436985
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate (CID 170864830) is [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate is CC(N)Cc1ccc(OC(=O)C2CC2)cc1.
What is the InChIKey of [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate?
The InChIKey is YTFXLQRUJHDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(14)8-10-2-6-12(7-3-10)16-13(15)11-4-5-11/h2-3,6-7,9,11H,4-5,8,14H2,1H3.
What are the key properties of [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate?
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopropyl)phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 170864830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).