N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide

C18H26BrNO — CID 103969744

IUPACN-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C18H26BrNO/c1-14(2)15-6-8-16(9-7-15)17(21)20-13-18(12-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyBHXOWTLNAXGSTL-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.89
Rot. Bonds5

About N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide

N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide (PubChem CID 103969744) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
PubChem CID103969744
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC NameN-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCC2(CBr)CCCCC2)cc1
InChIInChI=1S/C18H26BrNO/c1-14(2)15-6-8-16(9-7-15)17(21)20-13-18(12-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,21)
InChIKeyBHXOWTLNAXGSTL-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.89
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-(bromomethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115364322
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-4-hydroxybenzamide
CID 103969636
N-[[1-(bromomethyl)cyclohexyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 114041003
3,5-dibromo-N-[[1-(bromomethyl)cyclohexyl]methyl]benzamide
CID 107975224
N-[[1-(bromomethyl)cyclohexyl]methyl]pyridazine-4-carboxamide
CID 113439559
4-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-3-fluorobenzamide
CID 103969816
N-[[1-(bromomethyl)cyclopentyl]methyl]-3-propan-2-yloxybenzamide
CID 115364317
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182
N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide
CID 115456401
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-5-chlorobenzamide
CID 107941344
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
CID 115456438
N-[[1-(bromomethyl)cyclohexyl]methyl]-5-methylfuran-2-carboxamide
CID 113359960

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide (CID 103969744) is N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCC2(CBr)CCCCC2)cc1.
What is the InChIKey of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide?
The InChIKey is BHXOWTLNAXGSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-14(2)15-6-8-16(9-7-15)17(21)20-13-18(12-19)10-4-3-5-11-18/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,21).
What are the key properties of N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide?
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide has a molecular weight of 352.32 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 103969744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).