2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid

C12H21NO2 — CID 59780087

IUPAC2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid
SMILESC=CCC1CCC(CN)(CC(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15/h2,10H,1,3-9,13H2,(H,14,15)
InChIKeyCGCYZVYWKYKUAN-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.17
Rot. Bonds5

About 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid

2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid (PubChem CID 59780087) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid
PubChem CID59780087
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid
SMILESC=CCC1CCC(CN)(CC(=O)O)CC1
InChIInChI=1S/C12H21NO2/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15/h2,10H,1,3-9,13H2,(H,14,15)
InChIKeyCGCYZVYWKYKUAN-UHFFFAOYSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid (CID 59780087) is 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid is C=CCC1CCC(CN)(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid?
The InChIKey is CGCYZVYWKYKUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-10-4-6-12(9-13,7-5-10)8-11(14)15/h2,10H,1,3-9,13H2,(H,14,15).
What are the key properties of 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid?
2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid has a molecular weight of 211.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid is sourced from PubChem (CID 59780087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).