2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride

C12H17BrClFN2O — CID 119432592

IUPAC2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
SMILESCNCCCNC(=O)Cc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C12H16BrFN2O.ClH/c1-15-5-2-6-16-12(17)8-9-3-4-11(14)10(13)7-9;/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17);1H
InChIKeyGJKPINWJWSKFOS-UHFFFAOYSA-N
MW339.64 g/mol
LogP2.28
Rot. Bonds6

About 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride

2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride (PubChem CID 119432592) has the molecular formula C12H17BrClFN2O and a molecular weight of 339.64 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
PubChem CID119432592
Molecular FormulaC12H17BrClFN2O
Molecular Weight339.64 g/mol
Exact Mass338.02
IUPAC Name2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
SMILESCNCCCNC(=O)Cc1ccc(F)c(Br)c1.Cl
InChIInChI=1S/C12H16BrFN2O.ClH/c1-15-5-2-6-16-12(17)8-9-3-4-11(14)10(13)7-9;/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17);1H
InChIKeyGJKPINWJWSKFOS-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-(3-bromo-4-fluorophenyl)acetamide;hydrochloride
CID 119384307
2-(3-bromo-4-fluorophenyl)-N-[2-(ethylamino)ethyl]acetamide
CID 119507812
2-(3-bromo-4-fluorophenyl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 60526818
2-(4-ethylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119432439
N-[2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]ethyl]-2-chlorobenzamide
CID 55885659
2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
2-(3-hydroxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 61399440
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119742387
N-(6-bromohexyl)-2-(3,4-difluorophenyl)acetamide
CID 107847518
2-(4-bromophenyl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502206

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride (CID 119432592) is 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride is CNCCCNC(=O)Cc1ccc(F)c(Br)c1.Cl.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride?
The InChIKey is GJKPINWJWSKFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O.ClH/c1-15-5-2-6-16-12(17)8-9-3-4-11(14)10(13)7-9;/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17);1H.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride?
2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride has a molecular weight of 339.64 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 119432592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).