2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide

C13H17BrClNO2 — CID 113469141

IUPAC2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
SMILESCCN(CCCCl)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrClNO2/c1-3-16(8-4-7-15)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHKUNWBZNPGKEIY-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.55
Rot. Bonds6

About 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide

2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide (PubChem CID 113469141) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
PubChem CID113469141
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide
SMILESCCN(CCCCl)C(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrClNO2/c1-3-16(8-4-7-15)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHKUNWBZNPGKEIY-UHFFFAOYSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.55
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-amino-2-oxoethyl)-2-bromo-N-ethyl-5-methoxybenzamide
CID 103102621
2-bromo-N-ethyl-5-methoxy-N-(2-methylpropyl)benzamide
CID 60741091
2-bromo-N-hexyl-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 61026260
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
N-(2-chloroethyl)-N-ethyl-2-fluoro-4-methoxybenzamide
CID 102885106
2-bromo-N-(2-chloroethyl)-N-cyclopentyl-5-methoxybenzamide
CID 63391871
4-[(2-bromo-5-methoxybenzoyl)amino]-2-chloro-N,N-diethylbenzamide
CID 55673108
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
2-bromo-5-methoxy-N,N-bis(prop-2-enyl)benzamide
CID 60636105
2-bromo-N-[2-[ethyl(propyl)amino]ethyl]-5-methoxybenzamide
CID 103719286
2-chloro-N-(3-chloropropyl)-N-ethyl-5-hydroxybenzamide
CID 106503200
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethyl-5-methoxybenzamide
CID 55372001

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide (CID 113469141) is 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide is CCN(CCCCl)C(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide?
The InChIKey is HKUNWBZNPGKEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-16(8-4-7-15)13(17)11-9-10(18-2)5-6-12(11)14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide?
2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide has a molecular weight of 334.64 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloropropyl)-N-ethyl-5-methoxybenzamide is sourced from PubChem (CID 113469141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).