N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide

C13H17BrClNO2 — CID 114212001

IUPACN-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide
SMILESCOCCC(CBr)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-18-6-5-12(9-14)16-13(17)8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyZXFXXDXKKSNLTO-UHFFFAOYSA-N
MW334.64 g/mol
LogP2.80
Rot. Bonds7

About N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide

N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide (PubChem CID 114212001) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide
PubChem CID114212001
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC NameN-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide
SMILESCOCCC(CBr)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-18-6-5-12(9-14)16-13(17)8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17)
InChIKeyZXFXXDXKKSNLTO-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

N-(1-bromo-3-methoxypropan-2-yl)-2-(3-chlorophenyl)acetamide
CID 106184117
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
N-(1-hydroxy-4-methoxybutan-2-yl)-2-(3-methylphenyl)acetamide
CID 114211535
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]pentanoate
CID 112533158
N-(1-bromobutan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 114307701
(3-chlorophenyl)methyl 2-amino-4-methoxybutanoate
CID 65126822
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
CID 114211990
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-methoxybutanoic acid
CID 62480716
(3R)-3-[[2-(3-chlorophenyl)acetyl]amino]-5-phenylpentanoic acid
CID 53340951
4-(3-chlorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 67362285
N-(4-amino-1-methoxybutan-2-yl)-2-(3-methylphenyl)acetamide
CID 106152342
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide?
The IUPAC name of N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide (CID 114212001) is N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide.
What is the SMILES notation for N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide?
The canonical SMILES for N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide is COCCC(CBr)NC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide?
The InChIKey is ZXFXXDXKKSNLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-18-6-5-12(9-14)16-13(17)8-10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide?
N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide has a molecular weight of 334.64 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methoxybutan-2-yl)-2-(3-chlorophenyl)acetamide is sourced from PubChem (CID 114212001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).