2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide

C12H16BrNO2 — CID 107904710

IUPAC2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1cccc(CNC(=O)C(C)Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(13)12(15)14-7-10-4-3-5-11(6-10)8-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySUVUXAUFHYPXTP-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.23
Rot. Bonds5

About 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide

2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide (PubChem CID 107904710) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
PubChem CID107904710
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
SMILESCOCc1cccc(CNC(=O)C(C)Br)c1
InChIInChI=1S/C12H16BrNO2/c1-9(13)12(15)14-7-10-4-3-5-11(6-10)8-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySUVUXAUFHYPXTP-UHFFFAOYSA-N
XLogP2.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.23
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

2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
2-[[3-(methoxymethyl)phenyl]methylamino]-N-propan-2-ylpropanamide
CID 54896649
3-amino-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 61004060
5-amino-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 82012253
2-(methoxymethyl)-N-[[3-[[[2-(methoxymethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 121289726
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
trans-methyl (1S,2S)-2-[[3-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylate
CID 99816213
N-tert-butyl-2-[[3-(methoxymethyl)phenyl]methylamino]propanamide
CID 61003389
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368
2-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbutanamide
CID 113243144
(1R)-2,2-dichloro-N-[[3-(methoxymethyl)phenyl]methyl]-1-methylcyclopropane-1-carboxamide
CID 51727918
5-[[3-(methoxymethyl)phenyl]methylamino]-5-oxopentanoic acid
CID 54896405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide (CID 107904710) is 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide is COCc1cccc(CNC(=O)C(C)Br)c1.
What is the InChIKey of 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
The InChIKey is SUVUXAUFHYPXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(13)12(15)14-7-10-4-3-5-11(6-10)8-16-2/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide?
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide has a molecular weight of 286.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 107904710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).