ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate

C17H26N2O2 — CID 65286422

IUPACethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1N
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)14-12-13(6-7-15(14)18)19-10-5-8-17(2,3)9-11-19/h6-7,12H,4-5,8-11,18H2,1-3H3
InChIKeyLXYGAAFZSAOXGV-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate

ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate (PubChem CID 65286422) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
PubChem CID65286422
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
SMILESCCOC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1N
InChIInChI=1S/C17H26N2O2/c1-4-21-16(20)14-12-13(6-7-15(14)18)19-10-5-8-17(2,3)9-11-19/h6-7,12H,4-5,8-11,18H2,1-3H3
InChIKeyLXYGAAFZSAOXGV-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.46
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 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
5-(4,4-dimethylazepan-1-yl)-2-methylaniline
CID 65283379
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
ethyl 2-amino-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]benzoate
CID 104968336
ethyl 2-amino-5-(2,6-dimethylmorpholin-4-yl)benzoate
CID 61312863
ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
CID 118904901
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
CID 65283576
ethyl 2-amino-5-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311326
methyl 2-amino-5-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458200
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
4-(4,4-dimethylazepan-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate (CID 65286422) is ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate is CCOC(=O)c1cc(N2CCCC(C)(C)CC2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate?
The InChIKey is LXYGAAFZSAOXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-21-16(20)14-12-13(6-7-15(14)18)19-10-5-8-17(2,3)9-11-19/h6-7,12H,4-5,8-11,18H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate?
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate has a molecular weight of 290.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate is sourced from PubChem (CID 65286422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).