N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide

C15H19BrClNO — CID 114179693

IUPACN-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2CBr)ccc1Cl
InChIInChI=1S/C15H19BrClNO/c1-10-8-11(6-7-13(10)17)15(19)18-14-5-3-2-4-12(14)9-16/h6-8,12,14H,2-5,9H2,1H3,(H,18,19)
InChIKeyCVFVOBVUJXJLON-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.33
Rot. Bonds3

About N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide

N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide (PubChem CID 114179693) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide
PubChem CID114179693
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC NameN-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CCCCC2CBr)ccc1Cl
InChIInChI=1S/C15H19BrClNO/c1-10-8-11(6-7-13(10)17)15(19)18-14-5-3-2-4-12(14)9-16/h6-8,12,14H,2-5,9H2,1H3,(H,18,19)
InChIKeyCVFVOBVUJXJLON-UHFFFAOYSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(bromomethyl)cyclohexyl]-4-methylbenzamide
CID 114179665
4-chloro-N-(2-chlorocyclopentyl)-3-methylbenzamide
CID 106444087
3,4-dichloro-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106366901
N-[2-(bromomethyl)cyclohexyl]-4-(dimethylamino)benzamide
CID 106367084
N-[2-(bromomethyl)cyclohexyl]-3-hydroxybenzamide
CID 106367295
N-[2-(bromomethyl)cyclopentyl]-4-propan-2-ylbenzamide
CID 114179456
N-[2-(bromomethyl)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 106367297
N-[2-(bromomethyl)cyclohexyl]pyridine-4-carboxamide
CID 106367080
N-[2-(bromomethyl)cyclohexyl]-2-(3,4-dichlorophenyl)acetamide
CID 106367187
N-(2-ethylcyclohexyl)-3-methyl-4-(methylamino)benzamide
CID 63213551
N-[2-(bromomethyl)cyclopentyl]-4-fluoro-3-methoxybenzamide
CID 106366287
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide?
The IUPAC name of N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide (CID 114179693) is N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide.
What is the SMILES notation for N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide?
The canonical SMILES for N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide is Cc1cc(C(=O)NC2CCCCC2CBr)ccc1Cl.
What is the InChIKey of N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide?
The InChIKey is CVFVOBVUJXJLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-10-8-11(6-7-13(10)17)15(19)18-14-5-3-2-4-12(14)9-16/h6-8,12,14H,2-5,9H2,1H3,(H,18,19).
What are the key properties of N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide?
N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide has a molecular weight of 344.68 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)cyclohexyl]-4-chloro-3-methylbenzamide is sourced from PubChem (CID 114179693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).