N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide

C16H20BrNO2 — CID 80671740

IUPACN-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1coc2ccccc12
InChIInChI=1S/C16H20BrNO2/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyTYZYZMGFYCIGMU-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.46
Rot. Bonds6

About N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide

N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide (PubChem CID 80671740) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide
PubChem CID80671740
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC NameN-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide
SMILESCCC(CC)N(CCBr)C(=O)c1coc2ccccc12
InChIInChI=1S/C16H20BrNO2/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyTYZYZMGFYCIGMU-UHFFFAOYSA-N
XLogP4.46
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-methyl-N-pentan-3-ylfuran-3-carboxamide
CID 80670864
N-(2-bromoethyl)-2-methoxy-N-pentan-3-ylbenzamide
CID 80670187
N-(2-bromoethyl)-N-cyclopentyl-1-benzofuran-3-carboxamide
CID 80658406
1-(1-benzofuran-3-yl)-2-[2-hydroxyethyl(pentan-3-yl)amino]ethanone
CID 62037335
N-(3-bromopropyl)-N-cyclobutyl-1-benzofuran-3-carboxamide
CID 102872243
N-(cyclopropylmethyl)-N-propyl-1-benzofuran-3-carboxamide
CID 77086659
N-ethyl-N-prop-2-ynyl-1-benzofuran-3-carboxamide
CID 78959159
N-(2-bromoethyl)-4-iodo-N-pentan-3-ylbenzamide
CID 80671837
2-[1-benzofuran-3-carbonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802927
N-(2-amino-2-hydroxyiminoethyl)-N-propyl-1-benzofuran-3-carboxamide
CID 77020847
N-(2-bromoethyl)-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 80671144
N-(2-bromoethyl)-2-chloro-5-methylsulfanyl-N-pentan-3-ylbenzamide
CID 80670603

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide (CID 80671740) is N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide is CCC(CC)N(CCBr)C(=O)c1coc2ccccc12.
What is the InChIKey of N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide?
The InChIKey is TYZYZMGFYCIGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-3-12(4-2)18(10-9-17)16(19)14-11-20-15-8-6-5-7-13(14)15/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide?
N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-pentan-3-yl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 80671740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).