N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide

C14H14BrNO2 — CID 107233651

IUPACN-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CBr)cc2)co1
InChIInChI=1S/C14H14BrNO2/c1-10-6-13(9-18-10)14(17)16-8-12-4-2-11(7-15)3-5-12/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyHKZQWPNYYVKVTB-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.41
Rot. Bonds4

About N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide

N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide (PubChem CID 107233651) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
PubChem CID107233651
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CBr)cc2)co1
InChIInChI=1S/C14H14BrNO2/c1-10-6-13(9-18-10)14(17)16-8-12-4-2-11(7-15)3-5-12/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyHKZQWPNYYVKVTB-UHFFFAOYSA-N
XLogP3.41
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.41
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-[[4-(chloromethyl)phenyl]methyl]-5-methylfuran-3-carboxamide
CID 107233315
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methylfuran-3-carboxamide
CID 105357534
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-[[4-(bromomethyl)phenyl]methyl]-2,4,6-trimethylbenzamide
CID 107233577
N-[[4-(bromomethyl)phenyl]methyl]pyridine-4-carboxamide
CID 107233792
N-(2-bromoprop-2-enyl)-5-methylfuran-3-carboxamide
CID 114821704
4-(bromomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 107216600
N-[[4-(bromomethyl)phenyl]methyl]-2,4-dimethylbenzamide
CID 107233714
4-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 107233720
N-[[4-(bromomethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 107233872
N-[[4-(bromomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 107233727
N-[[4-(bromomethyl)phenyl]methyl]-1-benzofuran-3-carboxamide
CID 107233737

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide (CID 107233651) is N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CBr)cc2)co1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide?
The InChIKey is HKZQWPNYYVKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-10-6-13(9-18-10)14(17)16-8-12-4-2-11(7-15)3-5-12/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide?
N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-5-methylfuran-3-carboxamide is sourced from PubChem (CID 107233651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).