3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide

C12H17BrN2O2 — CID 115894656

IUPAC3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide
SMILESCC(CC(N)=O)NCC(O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-8(5-12(14)17)15-7-11(16)9-3-2-4-10(13)6-9/h2-4,6,8,11,15-16H,5,7H2,1H3,(H2,14,17)
InChIKeyUCBYUOKRTYDUCI-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.34
Rot. Bonds6

About 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide

3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide (PubChem CID 115894656) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide
PubChem CID115894656
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide
SMILESCC(CC(N)=O)NCC(O)c1cccc(Br)c1
InChIInChI=1S/C12H17BrN2O2/c1-8(5-12(14)17)15-7-11(16)9-3-2-4-10(13)6-9/h2-4,6,8,11,15-16H,5,7H2,1H3,(H2,14,17)
InChIKeyUCBYUOKRTYDUCI-UHFFFAOYSA-N
XLogP1.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
1-(3-bromophenyl)-2-(hexan-2-ylamino)ethanol
CID 55050060
1-(3-bromophenyl)-2-(heptan-2-ylamino)ethanol
CID 60734300
1-(3-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867516
1-(3-bromophenyl)-2-[1-(4-bromophenyl)ethylamino]ethanol
CID 60734196
1-(3-bromophenyl)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]ethanol
CID 61477128
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
1-(3-bromophenyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethanol
CID 81354599
1-(3-bromophenyl)-2-(1-morpholin-4-ylpropan-2-ylamino)ethanol
CID 60969893
1-(3-bromophenyl)-2-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethanol
CID 81375499

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide?
The IUPAC name of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide (CID 115894656) is 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide?
The canonical SMILES for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide is CC(CC(N)=O)NCC(O)c1cccc(Br)c1.
What is the InChIKey of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide?
The InChIKey is UCBYUOKRTYDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(5-12(14)17)15-7-11(16)9-3-2-4-10(13)6-9/h2-4,6,8,11,15-16H,5,7H2,1H3,(H2,14,17).
What are the key properties of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide?
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide has a molecular weight of 301.18 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butanamide is sourced from PubChem (CID 115894656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).