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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Related Compounds

[1-[(3-phenylprop-2-ynylamino)methyl]cyclohexyl]methanol
CID 103966358
1-[(3-phenylprop-2-ynylamino)methyl]cyclohexan-1-ol
CID 65108630
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylprop-2-ynamide
CID 115362542
1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde
CID 131187593
2-[(1-phenylcyclohexyl)amino]acetic acid;hydrochloride
CID 175015594
1-phenyl-N-(3-phenylprop-2-ynyl)cyclobutane-1-carboxamide
CID 24669113
2-[(1-hydroxycycloheptyl)methylamino]-N-phenylacetamide
CID 65122153
[4-methyl-1-(3-phenylprop-2-ynyl)cyclohexyl]methanamine
CID 114277559
N-benzyl-2-[[1-(cyanomethyl)cyclopropyl]methylamino]acetamide
CID 65495607
N-benzyl-2-[(1-hydroxycycloheptyl)methylamino]acetamide
CID 60971311
1-(3-phenylprop-2-ynyl)cyclopropane-1-sulfonyl chloride
CID 165490580
2,2-dimethyl-5,5-bis(3-phenylprop-2-ynyl)-1,3-dioxane
CID 11462069

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).