N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine

C17H19BrFNO — CID 115368935

IUPACN-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1ccc(Br)cc1OC
InChIInChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(19)8-5-12)15-9-6-13(18)11-16(15)21-2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXKEYUXVUJVQNQZ-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.69
Rot. Bonds6

About N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine

N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine (PubChem CID 115368935) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
PubChem CID115368935
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1)c1ccc(Br)cc1OC
InChIInChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(19)8-5-12)15-9-6-13(18)11-16(15)21-2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXKEYUXVUJVQNQZ-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43494987
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(4-bromo-2-methoxyphenyl)-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 105016507
N-[(3-bromo-4-fluorophenyl)-(4-bromo-2-methoxyphenyl)methyl]ethanamine
CID 115369013
N-[(3-bromo-4-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 79722130
N-[(4-bromo-3-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792566
N-[(5-bromo-2-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792512
N-[(3,4-difluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 43496515
N-[bis(4-fluorophenyl)methyl]propan-1-amine
CID 43389379
N-[(4-bromo-2-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134499

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine (CID 115368935) is N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1)c1ccc(Br)cc1OC.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is XKEYUXVUJVQNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(19)8-5-12)15-9-6-13(18)11-16(15)21-2/h4-9,11,17,20H,3,10H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115368935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).