N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide

C13H17BrN2O2 — CID 103896326

IUPACN-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCCC(N)=O)ccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9-8-10(5-6-11(9)14)13(18)16-7-3-2-4-12(15)17/h5-6,8H,2-4,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWUBXZFTYDUMWLJ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.14
Rot. Bonds6

About N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide

N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide (PubChem CID 103896326) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
PubChem CID103896326
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCCC(N)=O)ccc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9-8-10(5-6-11(9)14)13(18)16-7-3-2-4-12(15)17/h5-6,8H,2-4,7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyWUBXZFTYDUMWLJ-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(5-amino-5-oxopentyl)-3-methylbenzamide
CID 106233185
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
N-(5-amino-5-hydroxyiminopentyl)-3,4-dimethylbenzamide
CID 77036912
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
4-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]benzamide
CID 113338751
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
4-amino-3-methyl-N-octylbenzamide
CID 115565914
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide?
The IUPAC name of N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide (CID 103896326) is N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide.
What is the SMILES notation for N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide?
The canonical SMILES for N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide is Cc1cc(C(=O)NCCCCC(N)=O)ccc1Br.
What is the InChIKey of N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide?
The InChIKey is WUBXZFTYDUMWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-8-10(5-6-11(9)14)13(18)16-7-3-2-4-12(15)17/h5-6,8H,2-4,7H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide?
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide has a molecular weight of 313.19 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide is sourced from PubChem (CID 103896326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).