N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide

C14H24BrNO2 — CID 114171042

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NC2(CBr)CCOCC2)CC1
InChIInChI=1S/C14H24BrNO2/c1-11-2-4-12(5-3-11)13(17)16-14(10-15)6-8-18-9-7-14/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyABLOIUDMYUMTBM-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.87
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide

N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 114171042) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID114171042
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NC2(CBr)CCOCC2)CC1
InChIInChI=1S/C14H24BrNO2/c1-11-2-4-12(5-3-11)13(17)16-14(10-15)6-8-18-9-7-14/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyABLOIUDMYUMTBM-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.87
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

N-[4-(bromomethyl)oxan-4-yl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106300834
N-[4-(bromomethyl)oxan-4-yl]-2,2-dimethylcyclopentane-1-carboxamide
CID 106300972
4-amino-N-[4-(hydroxymethyl)oxan-4-yl]cyclohexane-1-carboxamide
CID 106298573
N-[1-(hydroxymethyl)-4-methylcyclohexyl]cyclopropanecarboxamide
CID 62525414
2-[4-[(4-propan-2-ylcyclohexanecarbonyl)amino]oxan-4-yl]acetic acid
CID 120521419
N-[4-(chloromethyl)oxan-4-yl]cyclooctanecarboxamide
CID 114170539
N-[4-(bromomethyl)oxan-4-yl]-1,1-dioxothiane-2-carboxamide
CID 114170595
1-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]piperidine-4-carboxamide
CID 104630361
N-[4-(bromomethyl)oxan-4-yl]-3-methylbutanamide
CID 106300984
N-[4-(bromomethyl)oxan-4-yl]-2-propoxyacetamide
CID 106301018
N-[4-(bromomethyl)oxan-4-yl]-3-cyclopentylpropanamide
CID 114170594
cis-(1R,2S)-2-[[4-(hydroxymethyl)oxan-4-yl]carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 106296979

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide (CID 114171042) is N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)NC2(CBr)CCOCC2)CC1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is ABLOIUDMYUMTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO2/c1-11-2-4-12(5-3-11)13(17)16-14(10-15)6-8-18-9-7-14/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide?
N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 318.26 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 114171042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).