3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide

C13H17BrClNO2 — CID 114171378

IUPAC3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCCOCCCl)c1
InChIInChI=1S/C13H17BrClNO2/c1-10-7-11(9-12(14)8-10)13(17)16-4-2-5-18-6-3-15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyQTAZQPYRHPRJOL-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.13
Rot. Bonds7

About 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide

3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide (PubChem CID 114171378) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
PubChem CID114171378
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCCCOCCCl)c1
InChIInChI=1S/C13H17BrClNO2/c1-10-7-11(9-12(14)8-10)13(17)16-4-2-5-18-6-3-15/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyQTAZQPYRHPRJOL-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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

3-bromo-N-[3-(2-methoxyethoxy)propyl]-5-methylbenzamide
CID 104852499
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 104852583
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-[3-(2-chloroethoxy)propyl]-5-methylfuran-3-carboxamide
CID 106306849
3-amino-5-bromo-N-(3-propoxypropyl)benzamide
CID 82949916
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
3-bromo-N-[2-(2-methoxyethylamino)ethyl]-5-methylbenzamide
CID 115999730
3-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460827
3-amino-N-(3-ethoxypropyl)-5-methylbenzamide
CID 113396113

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide (CID 114171378) is 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCCCOCCCl)c1.
What is the InChIKey of 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide?
The InChIKey is QTAZQPYRHPRJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-10-7-11(9-12(14)8-10)13(17)16-4-2-5-18-6-3-15/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide?
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide has a molecular weight of 334.64 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide is sourced from PubChem (CID 114171378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).