4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid

C15H21BrN2O2 — CID 65075905

IUPAC4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
SMILESCCN1CCCC(Nc2ccccc2Br)(C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-18-10-5-8-15(9-11-18,14(19)20)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyHYDUUBKZAPUDSP-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid

4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid (PubChem CID 65075905) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
PubChem CID65075905
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
SMILESCCN1CCCC(Nc2ccccc2Br)(C(=O)O)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-18-10-5-8-15(9-11-18,14(19)20)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3,(H,19,20)
InChIKeyHYDUUBKZAPUDSP-UHFFFAOYSA-N
XLogP3.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid?
The IUPAC name of 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid (CID 65075905) is 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid.
What is the SMILES notation for 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid?
The canonical SMILES for 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid is CCN1CCCC(Nc2ccccc2Br)(C(=O)O)CC1.
What is the InChIKey of 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid?
The InChIKey is HYDUUBKZAPUDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-18-10-5-8-15(9-11-18,14(19)20)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3,(H,19,20).
What are the key properties of 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid?
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid is sourced from PubChem (CID 65075905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).