N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide

C13H17BrN2O2 — CID 113385188

IUPACN-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)CCBr)c1
InChIInChI=1S/C13H17BrN2O2/c1-10(17)16(2)9-11-4-3-5-12(8-11)15-13(18)6-7-14/h3-5,8H,6-7,9H2,1-2H3,(H,15,18)
InChIKeyLXLAFZAQAPCPBY-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.39
Rot. Bonds5

About N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide (PubChem CID 113385188) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide.

Molecular Properties

Compound NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
PubChem CID113385188
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)CCBr)c1
InChIInChI=1S/C13H17BrN2O2/c1-10(17)16(2)9-11-4-3-5-12(8-11)15-13(18)6-7-14/h3-5,8H,6-7,9H2,1-2H3,(H,15,18)
InChIKeyLXLAFZAQAPCPBY-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.39
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

5-[3-[[acetyl(methyl)amino]methyl]anilino]-5-oxopentanoic acid
CID 60941960
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-5-chloropentanamide
CID 43699890
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-phenylmethoxypropanamide
CID 51089316
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-aminobutanamide
CID 54924609
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-(4-cyanophenyl)propanamide
CID 33228520
N-(3-acetamidophenyl)-3-bromopropanamide
CID 115571578
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-bromo-3-methylbutanamide
CID 43699889
N-[2-[3-[[acetyl(methyl)amino]methyl]anilino]-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 38583856
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 38585805
N-[[3-(3,3-dimethylbutylamino)phenyl]methyl]-N-methylacetamide
CID 62950211
2-hydroxyethyl N-[3-[[acetyl(methyl)amino]methyl]phenyl]carbamate
CID 79345177

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide?
The IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide (CID 113385188) is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide.
What is the SMILES notation for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide?
The canonical SMILES for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide is CC(=O)N(C)Cc1cccc(NC(=O)CCBr)c1.
What is the InChIKey of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide?
The InChIKey is LXLAFZAQAPCPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10(17)16(2)9-11-4-3-5-12(8-11)15-13(18)6-7-14/h3-5,8H,6-7,9H2,1-2H3,(H,15,18).
What are the key properties of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide?
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide has a molecular weight of 313.20 g/mol, XLogP of 2.39, 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]-3-bromopropanamide is sourced from PubChem (CID 113385188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).