cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate

C17H26N2O3 — CID 93204052

IUPACcyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
SMILESCN(C)CCOc1cc(C(=O)OC2CCCCC2)ccc1N
InChIInChI=1S/C17H26N2O3/c1-19(2)10-11-21-16-12-13(8-9-15(16)18)17(20)22-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11,18H2,1-2H3
InChIKeyYNWOSPXSXHCBBX-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.70
Rot. Bonds6

About cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate

cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate (PubChem CID 93204052) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
PubChem CID93204052
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namecyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate
SMILESCN(C)CCOc1cc(C(=O)OC2CCCCC2)ccc1N
InChIInChI=1S/C17H26N2O3/c1-19(2)10-11-21-16-12-13(8-9-15(16)18)17(20)22-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11,18H2,1-2H3
InChIKeyYNWOSPXSXHCBBX-UHFFFAOYSA-N
XLogP2.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 4-amino-3-[3-(dimethylamino)propoxy]benzoate
CID 93204053
cyclopentyl 4-amino-3-ethoxybenzoate
CID 82057553
cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate
CID 82057544
4-amino-N-cyclopentyl-3-[3-(dimethylamino)propoxy]benzamide
CID 82070130
4-cyclopentyl-2-[2-(dimethylamino)ethoxy]aniline
CID 170761212
3-amino-N-cyclohexyl-4-[2-(dimethylamino)ethoxy]benzamide
CID 82070507
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cycloheptyl 4-amino-3-nitrosobenzoate
CID 142061654
cyclobutyl 3-amino-4-(dimethylamino)benzoate
CID 62383283
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate?
The IUPAC name of cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate (CID 93204052) is cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate.
What is the SMILES notation for cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate?
The canonical SMILES for cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate is CN(C)CCOc1cc(C(=O)OC2CCCCC2)ccc1N.
What is the InChIKey of cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate?
The InChIKey is YNWOSPXSXHCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-19(2)10-11-21-16-12-13(8-9-15(16)18)17(20)22-14-6-4-3-5-7-14/h8-9,12,14H,3-7,10-11,18H2,1-2H3.
What are the key properties of cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate?
cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate has a molecular weight of 306.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-amino-3-[2-(dimethylamino)ethoxy]benzoate is sourced from PubChem (CID 93204052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).