N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide

C14H20BrNO2 — CID 80671445

IUPACN-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(C)c1C
InChIInChI=1S/C14H20BrNO2/c1-10-6-5-7-13(11(10)2)14(17)16(3)8-12(15)9-18-4/h5-7,12H,8-9H2,1-4H3
InChIKeyCYEBHJQWPPHPNC-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.79
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide

N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide (PubChem CID 80671445) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
PubChem CID80671445
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cccc(C)c1C
InChIInChI=1S/C14H20BrNO2/c1-10-6-5-7-13(11(10)2)14(17)16(3)8-12(15)9-18-4/h5-7,12H,8-9H2,1-4H3
InChIKeyCYEBHJQWPPHPNC-UHFFFAOYSA-N
XLogP2.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
N-(2-bromo-3-methoxypropyl)-2,3-difluoro-N-methylbenzamide
CID 80671246
N-(2-bromo-3-methoxypropyl)-N-methyl-2-(trifluoromethyl)benzamide
CID 80678208
N-(2-bromo-3-methoxypropyl)-N,2-dimethyl-6-nitrobenzamide
CID 80671334
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
CID 80670555
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
N-(2-bromo-3-methoxypropyl)-3-(dimethylamino)-N-methylbenzamide
CID 80670757
N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 80678585

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide (CID 80671445) is N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide is COCC(Br)CN(C)C(=O)c1cccc(C)c1C.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide?
The InChIKey is CYEBHJQWPPHPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-6-5-7-13(11(10)2)14(17)16(3)8-12(15)9-18-4/h5-7,12H,8-9H2,1-4H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide?
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide has a molecular weight of 314.22 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide is sourced from PubChem (CID 80671445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).