N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide

C13H18BrNO2 — CID 115186719

IUPACN-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-2-11(9-16)13(17)15-7-6-10-4-3-5-12(14)8-10/h3-5,8,11,16H,2,6-7,9H2,1H3,(H,15,17)
InChIKeyOMDZEQOSGOWCSG-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.13
Rot. Bonds6

About N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide

N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide (PubChem CID 115186719) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
PubChem CID115186719
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-2-11(9-16)13(17)15-7-6-10-4-3-5-12(14)8-10/h3-5,8,11,16H,2,6-7,9H2,1H3,(H,15,17)
InChIKeyOMDZEQOSGOWCSG-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 115186724
1-[2-(3-bromophenyl)ethyl]-3-pentan-3-ylurea
CID 108888425
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxypropanamide
CID 115180792
N-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186693
2-[(3-bromophenyl)methyl]-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433677
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186683
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186690
3-amino-N-[2-(3-bromophenyl)ethyl]propanamide
CID 94697083
(2R,3S)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 88903963
(2S,3R)-2-[2-(3-bromophenyl)ethylcarbamoylamino]-N,3-dihydroxybutanamide
CID 44633280

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide (CID 115186719) is N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide is CCC(CO)C(=O)NCCc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide?
The InChIKey is OMDZEQOSGOWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-2-11(9-16)13(17)15-7-6-10-4-3-5-12(14)8-10/h3-5,8,11,16H,2,6-7,9H2,1H3,(H,15,17).
What are the key properties of N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide?
N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide has a molecular weight of 300.20 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]-2-(hydroxymethyl)butanamide is sourced from PubChem (CID 115186719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).