2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid

C17H25NO3 — CID 104825404

IUPAC2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CC(OCc2cccc(N)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H25NO3/c1-11-7-13(9-17(2,3)8-11)21-10-12-5-4-6-14(18)15(12)16(19)20/h4-6,11,13H,7-10,18H2,1-3H3,(H,19,20)
InChIKeyGSDIVVLGSYARLV-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.70
Rot. Bonds4

About 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid

2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid (PubChem CID 104825404) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
PubChem CID104825404
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CC(OCc2cccc(N)c2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H25NO3/c1-11-7-13(9-17(2,3)8-11)21-10-12-5-4-6-14(18)15(12)16(19)20/h4-6,11,13H,7-10,18H2,1-3H3,(H,19,20)
InChIKeyGSDIVVLGSYARLV-UHFFFAOYSA-N
XLogP3.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 43128226
1-phenyl-4-(3,3,5-trimethylcyclohexyl)oxybutan-1-one
CID 43793710
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyridin-2-amine
CID 62465669
(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446798
4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
3-[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76996115
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
N-[[5-methyl-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-2-yl]methyl]ethanamine
CID 62456208
[4-[(3,3,5-trimethylcyclohexyl)oxymethyl]-2-pyridinyl]hydrazine
CID 62464142

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid (CID 104825404) is 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid is CC1CC(OCc2cccc(N)c2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The InChIKey is GSDIVVLGSYARLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-7-13(9-17(2,3)8-11)21-10-12-5-4-6-14(18)15(12)16(19)20/h4-6,11,13H,7-10,18H2,1-3H3,(H,19,20).
What are the key properties of 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid is sourced from PubChem (CID 104825404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).