(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate

C16H22INO2 — CID 63541067

IUPAC(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
SMILESCC1CC(OC(=O)c2cc(I)ccc2N)CC(C)(C)C1
InChIInChI=1S/C16H22INO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3
InChIKeyQYOFYLDBKNDYFK-UHFFFAOYSA-N
MW387.26 g/mol
LogP4.24
Rot. Bonds2

About (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate

(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate (PubChem CID 63541067) has the molecular formula C16H22INO2 and a molecular weight of 387.26 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
PubChem CID63541067
Molecular FormulaC16H22INO2
Molecular Weight387.26 g/mol
Exact Mass387.07
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
SMILESCC1CC(OC(=O)c2cc(I)ccc2N)CC(C)(C)C1
InChIInChI=1S/C16H22INO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3
InChIKeyQYOFYLDBKNDYFK-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
CID 63541868
(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107874082
(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
CID 107265580
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039
(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446798
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
CID 104783924
oxan-4-yl 2-amino-5-iodobenzoate
CID 63111543
(3,3,5-trimethylcyclohexyl) 2-fluoro-3-methylbenzoate
CID 81479032
2-amino-5-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 61307766
1-[2-amino-5-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 104613255
azane;methyl 2-amino-5-iodobenzoate
CID 122622802

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate (CID 63541067) is (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate is CC1CC(OC(=O)c2cc(I)ccc2N)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate?
The InChIKey is QYOFYLDBKNDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO2/c1-10-6-12(9-16(2,3)8-10)20-15(19)13-7-11(17)4-5-14(13)18/h4-5,7,10,12H,6,8-9,18H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate?
(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate has a molecular weight of 387.26 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate is sourced from PubChem (CID 63541067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).