N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide

C15H22BrNO3 — CID 91477967

IUPACN-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(C)(C)OC(O)CCC(=O)NCc1ccccc1Br
InChIInChI=1S/C15H22BrNO3/c1-15(2,3)20-14(19)9-8-13(18)17-10-11-6-4-5-7-12(11)16/h4-7,14,19H,8-10H2,1-3H3,(H,17,18)
InChIKeySYBXEBREOJEQBG-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.98
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide

N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide (PubChem CID 91477967) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide
PubChem CID91477967
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC NameN-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide
SMILESCC(C)(C)OC(O)CCC(=O)NCc1ccccc1Br
InChIInChI=1S/C15H22BrNO3/c1-15(2,3)20-14(19)9-8-13(18)17-10-11-6-4-5-7-12(11)16/h4-7,14,19H,8-10H2,1-3H3,(H,17,18)
InChIKeySYBXEBREOJEQBG-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62048219
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
N-[(2-bromophenyl)methyl]-2-(tert-butylamino)acetamide
CID 112727459
N-[(2-bromophenyl)methyl]-2-hydroxyacetamide
CID 115139901
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
N-[(2-bromophenyl)methyl]-3-(4-methylphenyl)propanamide
CID 60739656
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
CID 107024172
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 71820721
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057
3-[(2-bromophenyl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266439

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide (CID 91477967) is N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide is CC(C)(C)OC(O)CCC(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide?
The InChIKey is SYBXEBREOJEQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-15(2,3)20-14(19)9-8-13(18)17-10-11-6-4-5-7-12(11)16/h4-7,14,19H,8-10H2,1-3H3,(H,17,18).
What are the key properties of N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide?
N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide has a molecular weight of 344.25 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-hydroxy-4-[(2-methylpropan-2-yl)oxy]butanamide is sourced from PubChem (CID 91477967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).