[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid

C15H20BrNO3 — CID 22111063

IUPAC[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid
SMILESCc1c(C)c2c(c(C)c1NC(=O)O)CC(C)(CCBr)O2
InChIInChI=1S/C15H20BrNO3/c1-8-9(2)13-11(7-15(4,20-13)5-6-16)10(3)12(8)17-14(18)19/h17H,5-7H2,1-4H3,(H,18,19)
InChIKeyPGJAGVVHOQDUHN-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.18
Rot. Bonds3

About [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid

[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid (PubChem CID 22111063) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid
PubChem CID22111063
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid
SMILESCc1c(C)c2c(c(C)c1NC(=O)O)CC(C)(CCBr)O2
InChIInChI=1S/C15H20BrNO3/c1-8-9(2)13-11(7-15(4,20-13)5-6-16)10(3)12(8)17-14(18)19/h17H,5-7H2,1-4H3,(H,18,19)
InChIKeyPGJAGVVHOQDUHN-UHFFFAOYSA-N
XLogP4.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(3-fluoropropyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 142633159
N-(2-formyl-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl)acetamide
CID 19078578
N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide
CID 158580194
tert-butyl N-[2-[2-[4-(2-benzhydryloxyethyl)piperidin-1-yl]ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamate
CID 54384639
[2-(iodomethyl)-2,6,7-trimethyl-3H-1-benzofuran-5-yl]carbamic acid
CID 22238085
(2,2,4,6,7-pentamethyl-3-oxo-1-benzofuran-5-yl)carbamic acid
CID 23114396
5-bromo-2,4,6,7-tetramethyl-2-(methylsulfanylmethyl)-3H-1-benzofuran
CID 66760949
2,2,4,6,7-pentamethyl-N-(2-methylpropyl)-3H-1-benzofuran-5-amine
CID 19078634
2-(2-bromoethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromene
CID 70347935
2-(5-hydroxy-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)acetonitrile
CID 15086720
1-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methyl]piperidine-4-carboxylic acid
CID 22110964
[2-(hydroxymethyl)-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-5-yl] acetate
CID 19369864

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid?
The IUPAC name of [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid (CID 22111063) is [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid.
What is the SMILES notation for [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid?
The canonical SMILES for [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid is Cc1c(C)c2c(c(C)c1NC(=O)O)CC(C)(CCBr)O2.
What is the InChIKey of [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid?
The InChIKey is PGJAGVVHOQDUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-8-9(2)13-11(7-15(4,20-13)5-6-16)10(3)12(8)17-14(18)19/h17H,5-7H2,1-4H3,(H,18,19).
What are the key properties of [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid?
[2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid has a molecular weight of 342.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]carbamic acid is sourced from PubChem (CID 22111063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).