cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate

C17H25NO3 — CID 82057544

IUPACcyclohexyl 4-amino-3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cc(C(=O)OC2CCCCC2)ccc1N
InChIInChI=1S/C17H25NO3/c1-12(2)11-20-16-10-13(8-9-15(16)18)17(19)21-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11,18H2,1-2H3
InChIKeySXRMYLZAFFKNHB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.79
Rot. Bonds5

About cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate

cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate (PubChem CID 82057544) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-amino-3-(2-methylpropoxy)benzoate
PubChem CID82057544
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namecyclohexyl 4-amino-3-(2-methylpropoxy)benzoate
SMILESCC(C)COc1cc(C(=O)OC2CCCCC2)ccc1N
InChIInChI=1S/C17H25NO3/c1-12(2)11-20-16-10-13(8-9-15(16)18)17(19)21-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11,18H2,1-2H3
InChIKeySXRMYLZAFFKNHB-UHFFFAOYSA-N
XLogP3.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Oxybuprocaine
CID 4633
Oxybuprocaine Hydrochloride
CID 6420040
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(fluoromethoxy)-benzoate
CID 49783420
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-(2-fluoroethoxy)-benzoate
CID 49783421
B-5354a
CID 9905128
3-Butoxy-4-nitrobenzoic acid
CID 253531
2486-69-3
CID 288057
(1-Butylpiperidin-4-yl)methyl 4-Amino-3-methoxybenzoate
CID 49783415
(1-Propylpiperidin-4-yl)methyl 4-amino-3-methoxybenzoate
CID 49783417
Novesin
CID 22304
Benzoic acid, 4-amino-3-hydroxy-, methyl ester
CID 7020619
4-Aminophenyl 4-Aminobenzoate
CID 15491725

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate?
The IUPAC name of cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate (CID 82057544) is cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate.
What is the SMILES notation for cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate?
The canonical SMILES for cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate is CC(C)COc1cc(C(=O)OC2CCCCC2)ccc1N.
What is the InChIKey of cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate?
The InChIKey is SXRMYLZAFFKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)11-20-16-10-13(8-9-15(16)18)17(19)21-14-6-4-3-5-7-14/h8-10,12,14H,3-7,11,18H2,1-2H3.
What are the key properties of cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate?
cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate has a molecular weight of 291.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-amino-3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 82057544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).