N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide

C14H18BrNO3 — CID 114170583

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H18BrNO3/c1-18-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyOHXCKGVSBQSEKE-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.37
Rot. Bonds4

About N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide

N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide (PubChem CID 114170583) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
PubChem CID114170583
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C14H18BrNO3/c1-18-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,16,17)
InChIKeyOHXCKGVSBQSEKE-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethoxybenzamide
CID 106300875
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059
N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
CID 106304782
N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[1-(aminomethyl)cyclopentyl]-4-methoxybenzamide;hydrochloride
CID 119566284
2-[1-[(4-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64670427
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide (CID 114170583) is N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2(CBr)CCOCC2)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide?
The InChIKey is OHXCKGVSBQSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-12-4-2-11(3-5-12)13(17)16-14(10-15)6-8-19-9-7-14/h2-5H,6-10H2,1H3,(H,16,17).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide?
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 114170583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).