N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide

C14H20BrNO2 — CID 65011994

IUPACN-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC(CBr)C(C)C)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)12(8-15)9-18-14-6-4-5-13(7-14)16-11(3)17/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyZLHPOLWYZDCGHQ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.69
Rot. Bonds6

About N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide

N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide (PubChem CID 65011994) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide
PubChem CID65011994
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCC(CBr)C(C)C)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)12(8-15)9-18-14-6-4-5-13(7-14)16-11(3)17/h4-7,10,12H,8-9H2,1-3H3,(H,16,17)
InChIKeyZLHPOLWYZDCGHQ-UHFFFAOYSA-N
XLogP3.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.69
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-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
N-[3-(2-hydroxypropoxy)phenyl]acetamide
CID 65277606
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573
N-[3-(2-bromo-3,3,3-trifluoropropoxy)phenyl]acetamide
CID 64758724
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
2-(3-acetamidoanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54831499
N-[3-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetamide
CID 103160504
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide (CID 65011994) is N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCC(CBr)C(C)C)c1.
What is the InChIKey of N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide?
The InChIKey is ZLHPOLWYZDCGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)12(8-15)9-18-14-6-4-5-13(7-14)16-11(3)17/h4-7,10,12H,8-9H2,1-3H3,(H,16,17).
What are the key properties of N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide?
N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide has a molecular weight of 314.22 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(bromomethyl)-3-methylbutoxy]phenyl]acetamide is sourced from PubChem (CID 65011994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).