N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide

C13H18BrNO — CID 62679367

IUPACN-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO/c1-4-13(2,3)12(16)15-9-10-6-5-7-11(14)8-10/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyQLZJENVLAFFDRI-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.50
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide

N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide (PubChem CID 62679367) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide
PubChem CID62679367
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO/c1-4-13(2,3)12(16)15-9-10-6-5-7-11(14)8-10/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyQLZJENVLAFFDRI-UHFFFAOYSA-N
XLogP3.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide (CID 62679367) is N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide?
The InChIKey is QLZJENVLAFFDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-13(2,3)12(16)15-9-10-6-5-7-11(14)8-10/h5-8H,4,9H2,1-3H3,(H,15,16).
What are the key properties of N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide?
N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide has a molecular weight of 284.20 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 62679367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).