1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid

C16H23NO2 — CID 55055217

IUPAC1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N(C)CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-13-7-6-8-14(11-13)17(2)12-16(15(18)19)9-4-3-5-10-16/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,19)
InChIKeyHLCYYWXVPCOGMF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.47
Rot. Bonds4

About 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid

1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 55055217) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID55055217
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N(C)CC2(C(=O)O)CCCCC2)c1
InChIInChI=1S/C16H23NO2/c1-13-7-6-8-14(11-13)17(2)12-16(15(18)19)9-4-3-5-10-16/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,19)
InChIKeyHLCYYWXVPCOGMF-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid (CID 55055217) is 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid is Cc1cccc(N(C)CC2(C(=O)O)CCCCC2)c1.
What is the InChIKey of 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HLCYYWXVPCOGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-7-6-8-14(11-13)17(2)12-16(15(18)19)9-4-3-5-10-16/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,18,19).
What are the key properties of 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55055217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).