ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate

C17H25NO3 — CID 114341717

IUPACethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC(C)(C)CC2)c(N)c1
InChIInChI=1S/C17H25NO3/c1-4-20-16(19)12-5-6-15(14(18)11-12)21-13-7-9-17(2,3)10-8-13/h5-6,11,13H,4,7-10,18H2,1-3H3
InChIKeyYUERQICQRPVFOR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.79
Rot. Bonds4

About ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate

ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate (PubChem CID 114341717) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate
PubChem CID114341717
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CCC(C)(C)CC2)c(N)c1
InChIInChI=1S/C17H25NO3/c1-4-20-16(19)12-5-6-15(14(18)11-12)21-13-7-9-17(2,3)10-8-13/h5-6,11,13H,4,7-10,18H2,1-3H3
InChIKeyYUERQICQRPVFOR-UHFFFAOYSA-N
XLogP3.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.79
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

ethyl 3-amino-4-(3-methylcyclohexyl)oxybenzoate
CID 61305813
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
ethyl 3-amino-4-(2,2-difluoroethoxy)benzoate
CID 82006549
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
(4,4-dimethylcyclohexyl) 3-amino-4-chlorobenzoate
CID 114341504
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 3-amino-4-(3,5-dimethylphenoxy)benzoate
CID 63423547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate?
The IUPAC name of ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate (CID 114341717) is ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate.
What is the SMILES notation for ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate?
The canonical SMILES for ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate is CCOC(=O)c1ccc(OC2CCC(C)(C)CC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate?
The InChIKey is YUERQICQRPVFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-20-16(19)12-5-6-15(14(18)11-12)21-13-7-9-17(2,3)10-8-13/h5-6,11,13H,4,7-10,18H2,1-3H3.
What are the key properties of ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate?
ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate has a molecular weight of 291.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4,4-dimethylcyclohexyl)oxybenzoate is sourced from PubChem (CID 114341717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).