N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide

C13H17BrClNO2 — CID 106307690

IUPACN-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCOCCBr)c(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-10-3-4-11(12(15)9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyMUFBXFVFHHHCFU-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.18
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide

N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide (PubChem CID 106307690) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
PubChem CID106307690
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC NameN-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCOCCBr)c(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-10-3-4-11(12(15)9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyMUFBXFVFHHHCFU-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
CID 114171426
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
CID 103581973
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
N-[3-(2-bromoethoxy)propyl]-2-(4-methylphenyl)acetamide
CID 106307754
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
N-[3-(2-bromoethoxy)propyl]-5-methyl-1-benzofuran-2-carboxamide
CID 106307633
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
2-amino-N-(3-butoxypropyl)-5-methylbenzamide
CID 110485990

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide (CID 106307690) is N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCCCOCCBr)c(Cl)c1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide?
The InChIKey is MUFBXFVFHHHCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-10-3-4-11(12(15)9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide?
N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide has a molecular weight of 334.64 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 106307690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).