N-(azepan-4-yl)-4-bromo-N-methylbenzamide

C14H19BrN2O — CID 104974446

IUPACN-(azepan-4-yl)-4-bromo-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C1CCCNCC1
InChIInChI=1S/C14H19BrN2O/c1-17(13-3-2-9-16-10-8-13)14(18)11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyBQQTZTPZTIPMOC-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.66
Rot. Bonds2

About N-(azepan-4-yl)-4-bromo-N-methylbenzamide

N-(azepan-4-yl)-4-bromo-N-methylbenzamide (PubChem CID 104974446) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is N-(azepan-4-yl)-4-bromo-N-methylbenzamide.

Molecular Properties

Compound NameN-(azepan-4-yl)-4-bromo-N-methylbenzamide
PubChem CID104974446
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC NameN-(azepan-4-yl)-4-bromo-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C1CCCNCC1
InChIInChI=1S/C14H19BrN2O/c1-17(13-3-2-9-16-10-8-13)14(18)11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-10H2,1H3
InChIKeyBQQTZTPZTIPMOC-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-propylbenzamide
CID 3118655
N-(2-aminoethyl)-4-bromobenzamide
CID 10847785
4-bromo-N,N-dimethylbenzamide
CID 140389
2-Bromo-N-methylbenzamide
CID 264945
3-bromo-N-(3-(tert-butylamino)propyl)benzamide
CID 78673861
n-Benzyl-4-bromobenzamide
CID 781117
3-bromo-N-(3-phenylpropyl)benzamide
CID 2169887
2-bromo-N-(2-phenylethyl)benzamide
CID 673840
N-(3-(dimethylamino)propyl)benzamide
CID 2332594
4-Bromo-N-methylbenzamide
CID 186113
3-Bromo-N-methylbenzamide
CID 4294170
4-bromo-N,N-diethylbenzamide
CID 4498254

Frequently Asked Questions

What is the IUPAC name of N-(azepan-4-yl)-4-bromo-N-methylbenzamide?
The IUPAC name of N-(azepan-4-yl)-4-bromo-N-methylbenzamide (CID 104974446) is N-(azepan-4-yl)-4-bromo-N-methylbenzamide.
What is the SMILES notation for N-(azepan-4-yl)-4-bromo-N-methylbenzamide?
The canonical SMILES for N-(azepan-4-yl)-4-bromo-N-methylbenzamide is CN(C(=O)c1ccc(Br)cc1)C1CCCNCC1.
What is the InChIKey of N-(azepan-4-yl)-4-bromo-N-methylbenzamide?
The InChIKey is BQQTZTPZTIPMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-17(13-3-2-9-16-10-8-13)14(18)11-4-6-12(15)7-5-11/h4-7,13,16H,2-3,8-10H2,1H3.
What are the key properties of N-(azepan-4-yl)-4-bromo-N-methylbenzamide?
N-(azepan-4-yl)-4-bromo-N-methylbenzamide has a molecular weight of 311.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-4-yl)-4-bromo-N-methylbenzamide is sourced from PubChem (CID 104974446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).