(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate

C20H20BrNO2 — CID 58444341

IUPAC(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C20H20BrNO2/c1-3-22(4-2)20(23)24-13-18-14-9-5-7-11-16(14)19(21)17-12-8-6-10-15(17)18/h5-12H,3-4,13H2,1-2H3
InChIKeyIMMAENJZRNLGDC-UHFFFAOYSA-N
MW386.29 g/mol
LogP5.73
Rot. Bonds4

About (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate

(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate (PubChem CID 58444341) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate.

Molecular Properties

Compound Name(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate
PubChem CID58444341
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C20H20BrNO2/c1-3-22(4-2)20(23)24-13-18-14-9-5-7-11-16(14)19(21)17-12-8-6-10-15(17)18/h5-12H,3-4,13H2,1-2H3
InChIKeyIMMAENJZRNLGDC-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.29
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate?
The IUPAC name of (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate (CID 58444341) is (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate.
What is the SMILES notation for (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate?
The canonical SMILES for (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate is CCN(CC)C(=O)OCc1c2ccccc2c(Br)c2ccccc12.
What is the InChIKey of (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate?
The InChIKey is IMMAENJZRNLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-3-22(4-2)20(23)24-13-18-14-9-5-7-11-16(14)19(21)17-12-8-6-10-15(17)18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate?
(10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate has a molecular weight of 386.29 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromoanthracen-9-yl)methyl N,N-diethylcarbamate is sourced from PubChem (CID 58444341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).