5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine

C13H18BrClFN — CID 107204812

IUPAC5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
SMILESCN(CCCCCBr)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-14)10-11-5-6-12(16)9-13(11)15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyHYMHDVAQGLMMES-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.48
Rot. Bonds7

About 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine

5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine (PubChem CID 107204812) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
PubChem CID107204812
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC Name5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
SMILESCN(CCCCCBr)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-14)10-11-5-6-12(16)9-13(11)15/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyHYMHDVAQGLMMES-UHFFFAOYSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
N'-[(2-chloro-4-fluorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 55002463
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
1-[2-[(2-chloro-4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-ol
CID 77090783
N'-[(2,4-dichlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 115201351
3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 115666385
N-benzyl-2-bromo-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 80679116
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methylpropan-1-amine
CID 115215774
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
N-(2-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine?
The IUPAC name of 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine (CID 107204812) is 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine?
The canonical SMILES for 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine is CN(CCCCCBr)Cc1ccc(F)cc1Cl.
What is the InChIKey of 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine?
The InChIKey is HYMHDVAQGLMMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-17(8-4-2-3-7-14)10-11-5-6-12(16)9-13(11)15/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine?
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 107204812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).