1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid

C16H23NO3 — CID 117444470

IUPAC1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(CN(C)C)c(O)c(C2(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-11-8-12(10-17(2)3)14(18)13(9-11)16(15(19)20)6-4-5-7-16/h8-9,18H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyIHTRRVYSXACUGT-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.66
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid

1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid (PubChem CID 117444470) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid
PubChem CID117444470
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid
SMILESCc1cc(CN(C)C)c(O)c(C2(C(=O)O)CCCC2)c1
InChIInChI=1S/C16H23NO3/c1-11-8-12(10-17(2)3)14(18)13(9-11)16(15(19)20)6-4-5-7-16/h8-9,18H,4-7,10H2,1-3H3,(H,19,20)
InChIKeyIHTRRVYSXACUGT-UHFFFAOYSA-N
XLogP2.66
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid (CID 117444470) is 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid is Cc1cc(CN(C)C)c(O)c(C2(C(=O)O)CCCC2)c1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid?
The InChIKey is IHTRRVYSXACUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-8-12(10-17(2)3)14(18)13(9-11)16(15(19)20)6-4-5-7-16/h8-9,18H,4-7,10H2,1-3H3,(H,19,20).
What are the key properties of 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid?
1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-2-hydroxy-5-methylphenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117444470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).