4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

C12H16BrNO2 — CID 102852055

IUPAC4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO2/c1-9(8-15)14(2)12(16)11-5-3-10(7-13)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyQRRRSRURBANMGS-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.03
Rot. Bonds4

About 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide

4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (PubChem CID 102852055) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
PubChem CID102852055
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
SMILESCC(CO)N(C)C(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO2/c1-9(8-15)14(2)12(16)11-5-3-10(7-13)4-6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyQRRRSRURBANMGS-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.03
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

4-(bromomethyl)-N-methyl-N-pentan-2-ylbenzamide
CID 102851012
4-(bromomethyl)-N-methyl-N-pentan-3-ylbenzamide
CID 102851011
4-butyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113343131
4-(dimethylamino)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113344177
N-(1-hydroxypropan-2-yl)-N-methyl-4-sulfanylbenzamide
CID 107034868
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
N-(1-hydroxypropan-2-yl)-4-iodo-N-methylbenzamide
CID 115765134
3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
N-(1-hydroxypropan-2-yl)-N-methyl-4-propoxybenzamide
CID 112548221
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
N-(1-bromopropan-2-yl)-4-iodo-N-methylbenzamide
CID 104556339
N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The IUPAC name of 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide (CID 102852055) is 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The canonical SMILES for 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is CC(CO)N(C)C(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
The InChIKey is QRRRSRURBANMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(8-15)14(2)12(16)11-5-3-10(7-13)4-6-11/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide?
4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide has a molecular weight of 286.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide is sourced from PubChem (CID 102852055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).