2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate

C17H18BrNO3 — CID 54221914

IUPAC2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
SMILESO=C(OCCN(CCBr)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18BrNO3/c18-11-12-19(15-7-3-1-4-8-15)13-14-21-17(20)22-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyQDEWBEZSVGCSOB-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.10
Rot. Bonds7

About 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate

2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate (PubChem CID 54221914) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
PubChem CID54221914
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
SMILESO=C(OCCN(CCBr)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C17H18BrNO3/c18-11-12-19(15-7-3-1-4-8-15)13-14-21-17(20)22-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyQDEWBEZSVGCSOB-UHFFFAOYSA-N
XLogP4.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate?
The IUPAC name of 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate (CID 54221914) is 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate?
The canonical SMILES for 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate is O=C(OCCN(CCBr)c1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate?
The InChIKey is QDEWBEZSVGCSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c18-11-12-19(15-7-3-1-4-8-15)13-14-21-17(20)22-16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate?
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate has a molecular weight of 364.24 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate is sourced from PubChem (CID 54221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).