(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide

C12H15Br2NO2 — CID 67625242

IUPAC(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)[C@@H](Br)CCBr)c1
InChIInChI=1S/C12H15Br2NO2/c1-17-10-4-2-3-9(7-10)8-15-12(16)11(14)5-6-13/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyHWZSUCJWAANBCC-NSHDSACASA-N
MW365.07 g/mol
LogP2.86
Rot. Bonds6

About (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide

(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 67625242) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID67625242
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Name(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)[C@@H](Br)CCBr)c1
InChIInChI=1S/C12H15Br2NO2/c1-17-10-4-2-3-9(7-10)8-15-12(16)11(14)5-6-13/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyHWZSUCJWAANBCC-NSHDSACASA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
N-[(3-methoxyphenyl)methyl]-2-methylhexanamide
CID 163830422
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
2-amino-N-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 106151129
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
N-[(3-methoxyphenyl)methyl]-3-methyl-2-(methylaminomethyl)butanamide
CID 115187724
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
CID 119955853
N-[1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682489

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide (CID 67625242) is (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CNC(=O)[C@@H](Br)CCBr)c1.
What is the InChIKey of (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is HWZSUCJWAANBCC-NSHDSACASA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-17-10-4-2-3-9(7-10)8-15-12(16)11(14)5-6-13/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide?
(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 365.07 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 67625242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).