(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide

C15H22BrNO3 — CID 100697214

IUPAC(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide
SMILESCCC[C@](C)(OC)C(=O)Nc1ccc(OCCBr)cc1
InChIInChI=1S/C15H22BrNO3/c1-4-9-15(2,19-3)14(18)17-12-5-7-13(8-6-12)20-11-10-16/h5-8H,4,9-11H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyGKHMFVGLZVNXSH-HNNXBMFYSA-N
MW344.25 g/mol
LogP3.60
Rot. Bonds8

About (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide

(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide (PubChem CID 100697214) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide
PubChem CID100697214
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide
SMILESCCC[C@](C)(OC)C(=O)Nc1ccc(OCCBr)cc1
InChIInChI=1S/C15H22BrNO3/c1-4-9-15(2,19-3)14(18)17-12-5-7-13(8-6-12)20-11-10-16/h5-8H,4,9-11H2,1-3H3,(H,17,18)/t15-/m0/s1
InChIKeyGKHMFVGLZVNXSH-HNNXBMFYSA-N
XLogP3.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylhexanamide
CID 133246014
(2S)-2-methoxy-2-methyl-N-(4-propoxyphenyl)pentanamide
CID 100696786
(2R)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 100693614
N-[4-(2-ethoxyethoxy)phenyl]-2-methoxy-2-methylpentanamide
CID 133245970
N-[4-[3-(diethylamino)propoxy]phenyl]-2-methoxy-2-methylpentanamide
CID 133245961
(2R)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2,4-dimethylpentanamide
CID 100695331
2-[4-[[(2R)-2-methoxy-2-methylpentanoyl]amino]phenoxy]acetic acid
CID 100696982
(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100726840
(2R)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100726828
(2S)-2-methoxy-2-methyl-N-(4-propoxyphenyl)butanamide
CID 100693286
N-(4-butoxyphenyl)-2-methoxy-2-methylbutanamide
CID 133245858
(2S)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 100697324

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide?
The IUPAC name of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide (CID 100697214) is (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide.
What is the SMILES notation for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide?
The canonical SMILES for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide is CCC[C@](C)(OC)C(=O)Nc1ccc(OCCBr)cc1.
What is the InChIKey of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide?
The InChIKey is GKHMFVGLZVNXSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-9-15(2,19-3)14(18)17-12-5-7-13(8-6-12)20-11-10-16/h5-8H,4,9-11H2,1-3H3,(H,17,18)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide?
(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide has a molecular weight of 344.25 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide is sourced from PubChem (CID 100697214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).