2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid

C18H23NO2 — CID 11066027

IUPAC2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid
SMILESO=C(O)CNCC1(CC#Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H23NO2/c20-17(21)14-19-15-18(11-5-2-6-12-18)13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,19H,2,5-6,11-15H2,(H,20,21)
InChIKeyVRPBOVLFOIMZPA-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.05
Rot. Bonds5

About 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid

2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid (PubChem CID 11066027) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid
PubChem CID11066027
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid
SMILESO=C(O)CNCC1(CC#Cc2ccccc2)CCCCC1
InChIInChI=1S/C18H23NO2/c20-17(21)14-19-15-18(11-5-2-6-12-18)13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,19H,2,5-6,11-15H2,(H,20,21)
InChIKeyVRPBOVLFOIMZPA-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid (CID 11066027) is 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid is O=C(O)CNCC1(CC#Cc2ccccc2)CCCCC1.
What is the InChIKey of 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid?
The InChIKey is VRPBOVLFOIMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c20-17(21)14-19-15-18(11-5-2-6-12-18)13-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,19H,2,5-6,11-15H2,(H,20,21).
What are the key properties of 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid?
2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid has a molecular weight of 285.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-phenylprop-2-ynyl)cyclohexyl]methylamino]acetic acid is sourced from PubChem (CID 11066027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).