ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate

C16H24N2O3 — CID 107407268

IUPACethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCCC(C)(O)CC1
InChIInChI=1S/C16H24N2O3/c1-3-21-15(19)13-11-12(17)5-6-14(13)18-9-4-7-16(2,20)8-10-18/h5-6,11,20H,3-4,7-10,17H2,1-2H3
InChIKeyWFQVPVFACRPVGJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.19
Rot. Bonds3

About ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate

ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate (PubChem CID 107407268) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
PubChem CID107407268
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCCC(C)(O)CC1
InChIInChI=1S/C16H24N2O3/c1-3-21-15(19)13-11-12(17)5-6-14(13)18-9-4-7-16(2,20)8-10-18/h5-6,11,20H,3-4,7-10,17H2,1-2H3
InChIKeyWFQVPVFACRPVGJ-UHFFFAOYSA-N
XLogP2.19
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
ethyl 3-amino-2-(4-hydroxy-4-methylazepan-1-yl)pyridine-4-carboxylate
CID 107407274
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
CID 107403607
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
ethyl 5-amino-2-(2-oxopiperidin-1-yl)benzoate
CID 57185180
5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzamide
CID 103357701
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate (CID 107407268) is ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate is CCOC(=O)c1cc(N)ccc1N1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
The InChIKey is WFQVPVFACRPVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-15(19)13-11-12(17)5-6-14(13)18-9-4-7-16(2,20)8-10-18/h5-6,11,20H,3-4,7-10,17H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate?
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate is sourced from PubChem (CID 107407268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).