2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline

C16H18BrFN2 — CID 82971632

IUPAC2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline
SMILESCC(N)c1cc(Br)ccc1N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H18BrFN2/c1-11(19)15-9-13(17)6-7-16(15)20(2)10-12-4-3-5-14(18)8-12/h3-9,11H,10,19H2,1-2H3
InChIKeyQJGARNOBNXIMAC-UHFFFAOYSA-N
MW337.24 g/mol
LogP4.24
Rot. Bonds4

About 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline

2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline (PubChem CID 82971632) has the molecular formula C16H18BrFN2 and a molecular weight of 337.24 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline
PubChem CID82971632
Molecular FormulaC16H18BrFN2
Molecular Weight337.24 g/mol
Exact Mass336.06
IUPAC Name2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline
SMILESCC(N)c1cc(Br)ccc1N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H18BrFN2/c1-11(19)15-9-13(17)6-7-16(15)20(2)10-12-4-3-5-14(18)8-12/h3-9,11H,10,19H2,1-2H3
InChIKeyQJGARNOBNXIMAC-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline (CID 82971632) is 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline is CC(N)c1cc(Br)ccc1N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline?
The InChIKey is QJGARNOBNXIMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2/c1-11(19)15-9-13(17)6-7-16(15)20(2)10-12-4-3-5-14(18)8-12/h3-9,11H,10,19H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline?
2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline has a molecular weight of 337.24 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-[(3-fluorophenyl)methyl]-N-methylaniline is sourced from PubChem (CID 82971632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).