N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide

C16H21BrClNO — CID 114314731

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
SMILESCC1CCCC(CBr)(NC(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21BrClNO/c1-12-3-2-8-16(10-12,11-17)19-15(20)9-13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyAMKRSABHTZULAE-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.34
Rot. Bonds4

About N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide (PubChem CID 114314731) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
PubChem CID114314731
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
SMILESCC1CCCC(CBr)(NC(=O)Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21BrClNO/c1-12-3-2-8-16(10-12,11-17)19-15(20)9-13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyAMKRSABHTZULAE-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.34
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-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 62527537
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-ethylbenzamide
CID 114314594
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(3-chlorophenyl)acetamide
CID 114303953
N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide
CID 114314596
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylcyclohexane-1-carboxamide
CID 106829038
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894273
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2-hydroxyphenyl)acetamide
CID 114303922
N-[1-(bromomethyl)-3-methylcyclohexyl]thiophene-2-carboxamide
CID 114314592
3-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]benzamide
CID 113275678
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-thiophen-3-ylacetamide
CID 62526838
N-[1-(bromomethyl)cyclohexyl]-2-(4-chlorophenoxy)acetamide
CID 114314207
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-phenylcyclopropane-1-carboxamide
CID 114314615

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide (CID 114314731) is N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide is CC1CCCC(CBr)(NC(=O)Cc2ccc(Cl)cc2)C1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is AMKRSABHTZULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c1-12-3-2-8-16(10-12,11-17)19-15(20)9-13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 358.71 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 114314731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).