N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide

C13H19BrN2O2 — CID 23621114

IUPACN-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccccc1CNCCBr
InChIInChI=1S/C13H19BrN2O2/c1-2-18-10-13(17)16-12-6-4-3-5-11(12)9-15-8-7-14/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyNQRIXWSWEJPSBC-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.15
Rot. Bonds8

About N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide

N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide (PubChem CID 23621114) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide
PubChem CID23621114
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide
SMILESCCOCC(=O)Nc1ccccc1CNCCBr
InChIInChI=1S/C13H19BrN2O2/c1-2-18-10-13(17)16-12-6-4-3-5-11(12)9-15-8-7-14/h3-6,15H,2,7-10H2,1H3,(H,16,17)
InChIKeyNQRIXWSWEJPSBC-UHFFFAOYSA-N
XLogP2.15
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 43601366
N-[2-[(dimethylamino)methyl]phenyl]-2-ethoxyacetamide
CID 60763631
2-(4-ethoxyphenoxy)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119439853
2-(2,5-dimethylphenoxy)-N-[2-(ethylaminomethyl)phenyl]acetamide;hydrochloride
CID 119440106
N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-ethoxyacetamide
CID 46328498
N-[2-(ethylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119438958
2-(2,5-dimethylphenyl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119440427
2-ethoxy-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]acetamide
CID 71800533
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
2-(2,5-dimethylphenoxy)-N-[2-(ethoxymethyl)phenyl]acetamide
CID 86821690
2-ethoxy-N-[(2-methylphenyl)methyl]acetamide
CID 60646213
N-[2-(ethylaminomethyl)phenyl]-2-methylsulfonylacetamide;hydrochloride
CID 119440105

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide?
The IUPAC name of N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide (CID 23621114) is N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide.
What is the SMILES notation for N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide?
The canonical SMILES for N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide is CCOCC(=O)Nc1ccccc1CNCCBr.
What is the InChIKey of N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide?
The InChIKey is NQRIXWSWEJPSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-18-10-13(17)16-12-6-4-3-5-11(12)9-15-8-7-14/h3-6,15H,2,7-10H2,1H3,(H,16,17).
What are the key properties of N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide?
N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide has a molecular weight of 315.21 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromoethylamino)methyl]phenyl]-2-ethoxyacetamide is sourced from PubChem (CID 23621114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).