N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine

C12H16BrClFNO — CID 55183856

IUPACN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Cl)CN(C)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrClFNO/c1-16(7-10(14)8-17-2)6-9-3-4-11(15)5-12(9)13/h3-5,10H,6-8H2,1-2H3
InChIKeyKURJTUIXSNOGDH-UHFFFAOYSA-N
MW324.62 g/mol
LogP3.27
Rot. Bonds6

About N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine

N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine (PubChem CID 55183856) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
PubChem CID55183856
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC NameN-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine
SMILESCOCC(Cl)CN(C)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H16BrClFNO/c1-16(7-10(14)8-17-2)6-9-3-4-11(15)5-12(9)13/h3-5,10H,6-8H2,1-2H3
InChIKeyKURJTUIXSNOGDH-UHFFFAOYSA-N
XLogP3.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 104794864
2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
CID 55186683
2-bromo-1-(3-bromo-4-methoxybutyl)-4-fluorobenzene
CID 62318931
2-chloro-3-methoxy-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63388001
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 114859356
2-chloro-3-methoxy-N-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 64801718
5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
N-benzyl-N-[(2-bromo-4-fluorophenyl)methyl]-2-methoxyethanamine
CID 99174052
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 113368914

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine?
The IUPAC name of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine (CID 55183856) is N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine?
The canonical SMILES for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine is COCC(Cl)CN(C)Cc1ccc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine?
The InChIKey is KURJTUIXSNOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClFNO/c1-16(7-10(14)8-17-2)6-9-3-4-11(15)5-12(9)13/h3-5,10H,6-8H2,1-2H3.
What are the key properties of N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine?
N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine has a molecular weight of 324.62 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-fluorophenyl)methyl]-2-chloro-3-methoxy-N-methylpropan-1-amine is sourced from PubChem (CID 55183856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).