N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide

C14H18BrNO2 — CID 170616174

IUPACN-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCOC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(7-13(10)15)8-16-14(17)12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeySMTBQJMUTRUTSZ-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.80
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide

N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide (PubChem CID 170616174) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide
PubChem CID170616174
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCOC2)cc1Br
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(7-13(10)15)8-16-14(17)12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeySMTBQJMUTRUTSZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methoxyphenyl)methyl]oxane-3-carboxamide
CID 110851625
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
CID 76982070
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-[(4-hydroxyphenyl)methyl]oxolane-3-carboxamide
CID 115595322
3-bromo-4-methyl-N-(oxan-3-ylmethyl)benzamide
CID 79466570
4-[2-(oxane-3-carbonylamino)ethyl]benzenesulfonyl chloride
CID 63011176
N-[2-hydroxy-2-(2-methylphenyl)ethyl]oxane-3-carboxamide
CID 111119935
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
CID 63014889
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
CID 63010459
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide (CID 170616174) is N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide is Cc1ccc(CNC(=O)C2CCCOC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide?
The InChIKey is SMTBQJMUTRUTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-5-11(7-13(10)15)8-16-14(17)12-3-2-6-18-9-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17).
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide?
N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide is sourced from PubChem (CID 170616174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).