2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide

C13H18BrNO3 — CID 115691544

IUPAC2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide
SMILESCC(O)CCN(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-10(16)6-7-15(2)13(17)9-18-12-5-3-4-11(14)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyBHSGQOQBKNNHKQ-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.06
Rot. Bonds6

About 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide

2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide (PubChem CID 115691544) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide
PubChem CID115691544
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide
SMILESCC(O)CCN(C)C(=O)COc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-10(16)6-7-15(2)13(17)9-18-12-5-3-4-11(14)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyBHSGQOQBKNNHKQ-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-hydroxybutyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 115691597
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
2-[[2-(3-bromophenoxy)acetyl]-methylamino]-N-tert-butylacetamide
CID 9193534
N-(2-hydroxypropyl)-N-methyl-2-(3-propan-2-ylphenoxy)acetamide
CID 55060918
2-(3-bromophenoxy)-N-cyclopropyl-N-methylacetamide
CID 61488607
3-[[2-(3-bromophenoxy)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119189919
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
3-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
N-(3-amino-4-methylpentyl)-2-(4-bromophenoxy)-N-methylacetamide
CID 119657814
2-(3-bromophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 7930574
N-(3-amino-4-methylpentyl)-N-methyl-2-phenoxyacetamide
CID 81485024

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide (CID 115691544) is 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide is CC(O)CCN(C)C(=O)COc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide?
The InChIKey is BHSGQOQBKNNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-10(16)6-7-15(2)13(17)9-18-12-5-3-4-11(14)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide?
2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide has a molecular weight of 316.19 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-(3-hydroxybutyl)-N-methylacetamide is sourced from PubChem (CID 115691544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).