N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide

C15H21BrN2O2 — CID 43699889

IUPACN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)14(16)15(20)17-13-7-5-6-12(8-13)9-18(4)11(3)19/h5-8,10,14H,9H2,1-4H3,(H,17,20)
InChIKeyJHPNOHDPAHOIHK-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.02
Rot. Bonds5

About N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide (PubChem CID 43699889) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
PubChem CID43699889
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)C(Br)C(C)C)c1
InChIInChI=1S/C15H21BrN2O2/c1-10(2)14(16)15(20)17-13-7-5-6-12(8-13)9-18(4)11(3)19/h5-8,10,14H,9H2,1-4H3,(H,17,20)
InChIKeyJHPNOHDPAHOIHK-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.02
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

N-methyl-N-[[3-(3-methylbutan-2-ylamino)phenyl]methyl]acetamide
CID 43724408
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-aminobutanamide
CID 54924609
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
CID 113385188
N-[[3-(butan-2-ylcarbamoylamino)phenyl]methyl]-N-methylacetamide
CID 47202792
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-aminohexanamide
CID 60854220
2-bromo-N-(3-bromophenyl)-3-methylbutanamide
CID 24698066
2-bromo-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 61251306
5-[3-[[acetyl(methyl)amino]methyl]anilino]-5-oxopentanoic acid
CID 60941960
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-3-methylbutanamide;dihydrochloride
CID 119853134
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-5-chloropentanamide
CID 43699890

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide?
The IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide (CID 43699889) is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide?
The canonical SMILES for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide is CC(=O)N(C)Cc1cccc(NC(=O)C(Br)C(C)C)c1.
What is the InChIKey of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide?
The InChIKey is JHPNOHDPAHOIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-10(2)14(16)15(20)17-13-7-5-6-12(8-13)9-18(4)11(3)19/h5-8,10,14H,9H2,1-4H3,(H,17,20).
What are the key properties of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide?
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide has a molecular weight of 341.25 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide is sourced from PubChem (CID 43699889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).