N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide

C15H16BrNO2 — CID 114758419

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCC1(CCBr)CC1)c1cc2ccccc2o1
InChIInChI=1S/C15H16BrNO2/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,9H,5-8,10H2,(H,17,18)
InChIKeyQHBOUMWIGROQOT-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.73
Rot. Bonds5

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 114758419) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID114758419
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
SMILESO=C(NCC1(CCBr)CC1)c1cc2ccccc2o1
InChIInChI=1S/C15H16BrNO2/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,9H,5-8,10H2,(H,17,18)
InChIKeyQHBOUMWIGROQOT-UHFFFAOYSA-N
XLogP3.73
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-aminoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
CID 114758782
N-[[1-(2-bromoethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 114758301
N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-benzofuran-2-carboxamide
CID 114760777
5-amino-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
CID 114755595
N-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]-1-benzofuran-2-carboxamide
CID 131702310
N-(1-bromopentan-3-yl)-1-benzofuran-2-carboxamide
CID 113496418
N-(4-bromo-2,2-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 106143875
N-(4-bromo-2-methylbutyl)-1-benzofuran-2-carboxamide
CID 113276116
N-[3-(2-bromoethoxy)propyl]-1-benzofuran-2-carboxamide
CID 114171461
N-(1-benzofuran-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 86994462
N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
N-(3-iodopropyl)-1-benzofuran-2-carboxamide
CID 114504013

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide (CID 114758419) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide is O=C(NCC1(CCBr)CC1)c1cc2ccccc2o1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is QHBOUMWIGROQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c16-8-7-15(5-6-15)10-17-14(18)13-9-11-3-1-2-4-12(11)19-13/h1-4,9H,5-8,10H2,(H,17,18).
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 322.20 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 114758419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).