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

C13H18BrClFN — CID 107155929

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
SMILESCC(C)CC(Cl)CNCc1cccc(F)c1Br
InChIInChI=1S/C13H18BrClFN/c1-9(2)6-11(15)8-17-7-10-4-3-5-12(16)13(10)14/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyLPNKFFQEXQEABI-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.33
Rot. Bonds6

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

N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine (PubChem CID 107155929) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
PubChem CID107155929
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine
SMILESCC(C)CC(Cl)CNCc1cccc(F)c1Br
InChIInChI=1S/C13H18BrClFN/c1-9(2)6-11(15)8-17-7-10-4-3-5-12(16)13(10)14/h3-5,9,11,17H,6-8H2,1-2H3
InChIKeyLPNKFFQEXQEABI-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 107310114
2-chloro-4-methyl-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107155964
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
1-[(2-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631775
N-[(2-bromo-3-fluorophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104828121
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114070287
N-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]-2-methylpropan-1-amine
CID 114068086
N-[(2-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65023948
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 114127458
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289
6-[(2-bromo-3-fluorophenyl)methylamino]hexan-1-ol
CID 114009115

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine (CID 107155929) is N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine is CC(C)CC(Cl)CNCc1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine?
The InChIKey is LPNKFFQEXQEABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-9(2)6-11(15)8-17-7-10-4-3-5-12(16)13(10)14/h3-5,9,11,17H,6-8H2,1-2H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-chloro-4-methylpentan-1-amine is sourced from PubChem (CID 107155929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).