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

C13H18BrNO — CID 95629440

IUPAC(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide
SMILESCC[C@@H](Cc1cccc(Br)c1)C(=O)N(C)C
InChIInChI=1S/C13H18BrNO/c1-4-11(13(16)15(2)3)8-10-6-5-7-12(14)9-10/h5-7,9,11H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyOQAOBSSSFIRNFU-NSHDSACASA-N
MW284.20 g/mol
LogP3.11
Rot. Bonds4

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

(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide (PubChem CID 95629440) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide
PubChem CID95629440
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide
SMILESCC[C@@H](Cc1cccc(Br)c1)C(=O)N(C)C
InChIInChI=1S/C13H18BrNO/c1-4-11(13(16)15(2)3)8-10-6-5-7-12(14)9-10/h5-7,9,11H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyOQAOBSSSFIRNFU-NSHDSACASA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide (CID 95629440) is (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide is CC[C@@H](Cc1cccc(Br)c1)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide?
The InChIKey is OQAOBSSSFIRNFU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18BrNO/c1-4-11(13(16)15(2)3)8-10-6-5-7-12(14)9-10/h5-7,9,11H,4,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide?
(2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide has a molecular weight of 284.20 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 95629440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).