4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid

C17H21NO2 — CID 79532149

IUPAC4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCC#Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,8-13H2,(H,19,20)
InChIKeyBWIILVQKPMEHBK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.52
Rot. Bonds4

About 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid

4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532149) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532149
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCC#Cc2ccccc2)CC1
InChIInChI=1S/C17H21NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,8-13H2,(H,19,20)
InChIKeyBWIILVQKPMEHBK-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532149) is 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCC#Cc2ccccc2)CC1.
What is the InChIKey of 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BWIILVQKPMEHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(20)16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,8-13H2,(H,19,20).
What are the key properties of 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylprop-2-ynylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).