(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate

C17H25NO3 — CID 104783924

IUPAC(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)CC(C)(C)C2)ccc1N
InChIInChI=1S/C17H25NO3/c1-11-7-13(10-17(2,3)9-11)21-16(19)12-5-6-14(18)15(8-12)20-4/h5-6,8,11,13H,7,9-10,18H2,1-4H3
InChIKeyPTQAHJCPIUJFBO-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.65
Rot. Bonds3

About (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate

(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate (PubChem CID 104783924) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
PubChem CID104783924
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC2CC(C)CC(C)(C)C2)ccc1N
InChIInChI=1S/C17H25NO3/c1-11-7-13(10-17(2,3)9-11)21-16(19)12-5-6-14(18)15(8-12)20-4/h5-6,8,11,13H,7,9-10,18H2,1-4H3
InChIKeyPTQAHJCPIUJFBO-UHFFFAOYSA-N
XLogP3.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,3,5-trimethylcyclohexyl) 3-amino-4-hydroxybenzoate
CID 107265580
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039
4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
(3,3,5-trimethylcyclohexyl) 2-amino-5-bromobenzoate
CID 63541868
(3,3,5-trimethylcyclohexyl) 2-amino-5-iodobenzoate
CID 63541067
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
(3,3,5-trimethylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
CID 107874082
(3,3,5-trimethylcyclohexyl) 2-amino-3-methylbenzoate
CID 63446798
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 4-amino-3-methoxybenzoate
CID 602411
(3,3-dimethylcyclopentyl) 4-hydroxy-3-methoxybenzoate
CID 70901489
4,5-dimethoxy-2-(3,3,5-trimethylcyclohexyl)oxyaniline
CID 83005080

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate (CID 104783924) is (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate is COc1cc(C(=O)OC2CC(C)CC(C)(C)C2)ccc1N.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate?
The InChIKey is PTQAHJCPIUJFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-7-13(10-17(2,3)9-11)21-16(19)12-5-6-14(18)15(8-12)20-4/h5-6,8,11,13H,7,9-10,18H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate?
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate has a molecular weight of 291.39 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104783924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).