1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid

C17H25NO2 — CID 63495824

IUPAC1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(C)CC2(C(=O)O)CCCCC2)c(C)c1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(14(2)11-13)18(3)12-17(16(19)20)9-5-4-6-10-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,20)
InChIKeyITLHKNVIGFRQQI-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.77
Rot. Bonds4

About 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid

1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 63495824) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
PubChem CID63495824
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(N(C)CC2(C(=O)O)CCCCC2)c(C)c1
InChIInChI=1S/C17H25NO2/c1-13-7-8-15(14(2)11-13)18(3)12-17(16(19)20)9-5-4-6-10-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,20)
InChIKeyITLHKNVIGFRQQI-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
N-[[1-(bromomethyl)cycloheptyl]methyl]-N,2,4-trimethylaniline
CID 65010427
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246466
1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
1-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 23088714
3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248373
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442
methyl 1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylate
CID 115247483
N-(2,5-dimethylphenyl)-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115183981
1-[[2-(2,5-dimethylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243120
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-methylbenzoic acid
CID 105415380
1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863

Frequently Asked Questions

What is the IUPAC name of 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid (CID 63495824) is 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid is Cc1ccc(N(C)CC2(C(=O)O)CCCCC2)c(C)c1.
What is the InChIKey of 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ITLHKNVIGFRQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-8-15(14(2)11-13)18(3)12-17(16(19)20)9-5-4-6-10-17/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid?
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 275.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63495824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).