N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine

C17H19BrFNO — CID 43494987

IUPACN-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(21-2)8-5-12)15-11-13(18)6-9-16(15)19/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXPTBQFSDSFYXCE-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.69
Rot. Bonds6

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

N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 43494987) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
PubChem CID43494987
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(21-2)8-5-12)15-11-13(18)6-9-16(15)19/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXPTBQFSDSFYXCE-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-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(5-bromo-2-fluorophenyl)-(4-ethoxyphenyl)methyl]ethanamine
CID 43489424
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561563
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 115368935
N-[(5-bromo-2-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130343
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(5-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 65307696
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(5-bromo-2-chlorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495638
N-[(4-bromo-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 63503524
N-[(5-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 79723126

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine (CID 43494987) is N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(OC)cc1)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is XPTBQFSDSFYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-3-10-20-17(12-4-7-14(21-2)8-5-12)15-11-13(18)6-9-16(15)19/h4-9,11,17,20H,3,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)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-[(5-bromo-2-fluorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43494987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).