4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C16H23NO3 — CID 106499023

IUPAC4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c(NCC2(O)CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-11-3-4-12(2)14(9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h3-4,9,13,17,20H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyCTHVXQYYESXIJU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds4

About 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499023) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499023
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1ccc(C)c(NCC2(O)CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H23NO3/c1-11-3-4-12(2)14(9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h3-4,9,13,17,20H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyCTHVXQYYESXIJU-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499023) is 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1ccc(C)c(NCC2(O)CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is CTHVXQYYESXIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-3-4-12(2)14(9-11)17-10-16(20)7-5-13(6-8-16)15(18)19/h3-4,9,13,17,20H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).