2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine

C17H19BrFNO — CID 104794595

IUPAC2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine
SMILESCOc1cccc(CC(CN)Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C17H19BrFNO/c1-21-16-4-2-3-14(17(16)19)10-13(11-20)9-12-5-7-15(18)8-6-12/h2-8,13H,9-11,20H2,1H3
InChIKeyBLYJMHJZGLZNMA-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.96
Rot. Bonds6

About 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine

2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine (PubChem CID 104794595) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine
PubChem CID104794595
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine
SMILESCOc1cccc(CC(CN)Cc2ccc(Br)cc2)c1F
InChIInChI=1S/C17H19BrFNO/c1-21-16-4-2-3-14(17(16)19)10-13(11-20)9-12-5-7-15(18)8-6-12/h2-8,13H,9-11,20H2,1H3
InChIKeyBLYJMHJZGLZNMA-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 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 ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpentan-1-amine
CID 104794588
2-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-fluorophenyl)propan-1-amine
CID 62531224
2-[(5-chloro-2-methoxyphenyl)methyl]-3-(4-fluorophenyl)propan-1-amine
CID 62530368
1-(2,3-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-amine
CID 105035587
3-(2-fluoro-3-methoxyphenyl)-2-phenylpropan-1-amine
CID 82812600
2-benzyl-3-(2,3-difluorophenyl)propan-1-amine
CID 55083934
2-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 102858628
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)propan-1-amine
CID 63496704
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
2-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methoxyphenyl)propan-1-amine
CID 115984180
1-(2-bromo-3-fluorophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035659
1-bromo-4-[2-bromo-3-(2-methoxyphenyl)propyl]benzene
CID 121269535

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine (CID 104794595) is 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine is COc1cccc(CC(CN)Cc2ccc(Br)cc2)c1F.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine?
The InChIKey is BLYJMHJZGLZNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-21-16-4-2-3-14(17(16)19)10-13(11-20)9-12-5-7-15(18)8-6-12/h2-8,13H,9-11,20H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine?
2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine has a molecular weight of 352.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-(2-fluoro-3-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 104794595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).