4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide

C14H20BrNO — CID 102851012

IUPAC4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO/c1-4-5-11(2)16(3)14(17)13-8-6-12(10-15)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyMFSBUSHARWNMHD-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.84
Rot. Bonds5

About 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide

4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide (PubChem CID 102851012) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
PubChem CID102851012
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
SMILESCCCC(C)N(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO/c1-4-5-11(2)16(3)14(17)13-8-6-12(10-15)7-9-13/h6-9,11H,4-5,10H2,1-3H3
InChIKeyMFSBUSHARWNMHD-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 102852055
4-(aminomethyl)-N-methyl-N-pentan-2-ylbenzamide
CID 43571598
4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
4-(bromomethyl)-N-methyl-N-pentan-3-ylbenzamide
CID 102851011
3-bromo-4-chloro-N-methyl-N-pentan-2-ylbenzamide
CID 103841633
4-(bromomethyl)-N-pentan-2-ylbenzamide
CID 102850779
N-(1-bromopropan-2-yl)-4-iodo-N-methylbenzamide
CID 104556339
4-butyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113343131
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200
6-(ethylamino)-N-methyl-N-pentan-2-ylpyridine-3-carboxamide
CID 62169431
N-butan-2-yl-4-(methoxymethyl)-N-methylbenzamide
CID 134006113

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide (CID 102851012) is 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide is CCCC(C)N(C)C(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide?
The InChIKey is MFSBUSHARWNMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-5-11(2)16(3)14(17)13-8-6-12(10-15)7-9-13/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide?
4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide has a molecular weight of 298.22 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide is sourced from PubChem (CID 102851012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).