N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine

C15H15BrClFN2 — CID 106763291

IUPACN-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C15H15BrClFN2/c1-2-5-19-7-10-6-11(9-20-8-10)12-3-4-13(16)14(17)15(12)18/h3-4,6,8-9,19H,2,5,7H2,1H3
InChIKeyXHWMVJKBYFXCKX-UHFFFAOYSA-N
MW357.65 g/mol
LogP4.80
Rot. Bonds5

About N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine

N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 106763291) has the molecular formula C15H15BrClFN2 and a molecular weight of 357.65 g/mol. Its IUPAC name is N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID106763291
Molecular FormulaC15H15BrClFN2
Molecular Weight357.65 g/mol
Exact Mass356.01
IUPAC NameN-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-c2ccc(Br)c(Cl)c2F)c1
InChIInChI=1S/C15H15BrClFN2/c1-2-5-19-7-10-6-11(9-20-8-10)12-3-4-13(16)14(17)15(12)18/h3-4,6,8-9,19H,2,5,7H2,1H3
InChIKeyXHWMVJKBYFXCKX-UHFFFAOYSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.65
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine
CID 113469694
N-[[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408556
N-[[5-(2,6-dimethoxyphenyl)-3-pyridinyl]methyl]propan-1-amine
CID 116810952
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
N-[[5-(2,3-difluoro-4-methylphenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 107514144
N-[[6-(2-bromo-4-fluorophenoxy)-5-chloro-3-pyridinyl]methyl]propan-1-amine
CID 62298131
2-(4-bromo-3-chloro-2-fluorophenyl)-1-(propylamino)propan-2-ol
CID 106763756
N-[[4-[(5-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]methyl]propan-1-amine
CID 107687153
N-[[5-(5-fluoro-3-pyridinyl)thiophen-2-yl]methyl]propan-1-amine
CID 114254901
1-[5-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylmethanamine
CID 113469674
6-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-2-(methoxymethyl)pyrimidin-4-amine
CID 106763638
N-[[5-(2,4-difluorophenyl)-3-pyridinyl]methyl]-2-quinolin-8-yloxyethanamine;hydrochloride
CID 10159593

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine (CID 106763291) is N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cncc(-c2ccc(Br)c(Cl)c2F)c1.
What is the InChIKey of N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is XHWMVJKBYFXCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClFN2/c1-2-5-19-7-10-6-11(9-20-8-10)12-3-4-13(16)14(17)15(12)18/h3-4,6,8-9,19H,2,5,7H2,1H3.
What are the key properties of N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine?
N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 357.65 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-3-chloro-2-fluorophenyl)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 106763291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).