2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide

C13H17BrClNO2 — CID 62854145

IUPAC2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(NC(=O)C(Br)CC)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-3-7-18-12-6-5-9(8-11(12)15)16-13(17)10(14)4-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyZRLVJVQEOIRKDQ-UHFFFAOYSA-N
MW334.64 g/mol
LogP4.24
Rot. Bonds6

About 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide

2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide (PubChem CID 62854145) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
PubChem CID62854145
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide
SMILESCCCOc1ccc(NC(=O)C(Br)CC)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-3-7-18-12-6-5-9(8-11(12)15)16-13(17)10(14)4-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyZRLVJVQEOIRKDQ-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496736
2-bromo-N-(5-chloro-2-propoxyphenyl)butanamide
CID 62854326
(2S)-2-amino-N-(3-chloro-4-propoxyphenyl)hexanamide
CID 103831329
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
2-bromo-N-(3,4-diethoxyphenyl)butanamide
CID 62854269
3-amino-N-(3-chloro-4-propoxyphenyl)butanamide
CID 54862798
2-amino-N-(3-chloro-4-propoxyphenyl)-2-methylpropanamide
CID 61266597
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
3-amino-N-(3-chloro-4-propoxyphenyl)-2,2-dimethylpropanamide
CID 81489388
2-amino-N-[3-chloro-4-(2-methoxyethoxy)phenyl]pentanamide;hydrochloride
CID 119298223
2-(azetidin-3-ylidene)-N-(3-chloro-4-propoxyphenyl)propanamide
CID 116676040
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide?
The IUPAC name of 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide (CID 62854145) is 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide.
What is the SMILES notation for 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide?
The canonical SMILES for 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide is CCCOc1ccc(NC(=O)C(Br)CC)cc1Cl.
What is the InChIKey of 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide?
The InChIKey is ZRLVJVQEOIRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-7-18-12-6-5-9(8-11(12)15)16-13(17)10(14)4-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide?
2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide has a molecular weight of 334.64 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-chloro-4-propoxyphenyl)butanamide is sourced from PubChem (CID 62854145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).