2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate

C16H23BrN2O3 — CID 20515996

IUPAC2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
SMILESNc1c(Br)cc(C(=O)OCCO)cc1CN1CCCCCC1
InChIInChI=1S/C16H23BrN2O3/c17-14-10-12(16(21)22-8-7-20)9-13(15(14)18)11-19-5-3-1-2-4-6-19/h9-10,20H,1-8,11,18H2
InChIKeyUTENOAPWJACLBI-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.56
Rot. Bonds5

About 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate

2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate (PubChem CID 20515996) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
PubChem CID20515996
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate
SMILESNc1c(Br)cc(C(=O)OCCO)cc1CN1CCCCCC1
InChIInChI=1S/C16H23BrN2O3/c17-14-10-12(16(21)22-8-7-20)9-13(15(14)18)11-19-5-3-1-2-4-6-19/h9-10,20H,1-8,11,18H2
InChIKeyUTENOAPWJACLBI-UHFFFAOYSA-N
XLogP2.56
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The IUPAC name of 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate (CID 20515996) is 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate.
What is the SMILES notation for 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The canonical SMILES for 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate is Nc1c(Br)cc(C(=O)OCCO)cc1CN1CCCCCC1.
What is the InChIKey of 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
The InChIKey is UTENOAPWJACLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c17-14-10-12(16(21)22-8-7-20)9-13(15(14)18)11-19-5-3-1-2-4-6-19/h9-10,20H,1-8,11,18H2.
What are the key properties of 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate?
2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate has a molecular weight of 371.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-amino-3-(azepan-1-ylmethyl)-5-bromobenzoate is sourced from PubChem (CID 20515996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).