2-(propylaminomethyl)cyclopropane-1-carboxylic acid

C8H15NO2 — CID 13039531

IUPAC2-(propylaminomethyl)cyclopropane-1-carboxylic acid
SMILESCCCNCC1CC1C(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-9-5-6-4-7(6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyJERHFPSYRHYRNQ-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.71
Rot. Bonds5

About 2-(propylaminomethyl)cyclopropane-1-carboxylic acid

2-(propylaminomethyl)cyclopropane-1-carboxylic acid (PubChem CID 13039531) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 2-(propylaminomethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(propylaminomethyl)cyclopropane-1-carboxylic acid
PubChem CID13039531
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name2-(propylaminomethyl)cyclopropane-1-carboxylic acid
SMILESCCCNCC1CC1C(=O)O
InChIInChI=1S/C8H15NO2/c1-2-3-9-5-6-4-7(6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyJERHFPSYRHYRNQ-UHFFFAOYSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylaminomethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(propylaminomethyl)cyclopropane-1-carboxylic acid (CID 13039531) is 2-(propylaminomethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(propylaminomethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(propylaminomethyl)cyclopropane-1-carboxylic acid is CCCNCC1CC1C(=O)O.
What is the InChIKey of 2-(propylaminomethyl)cyclopropane-1-carboxylic acid?
The InChIKey is JERHFPSYRHYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-2-3-9-5-6-4-7(6)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-(propylaminomethyl)cyclopropane-1-carboxylic acid?
2-(propylaminomethyl)cyclopropane-1-carboxylic acid has a molecular weight of 157.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylaminomethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13039531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).