(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine

C15H14Br3N — CID 104865453

IUPAC(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
SMILESC[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1Br
InChIInChI=1S/C15H14Br3N/c1-10(12-4-2-3-5-13(12)16)19-9-11-6-7-14(17)15(18)8-11/h2-8,10,19H,9H2,1H3/t10-/m0/s1
InChIKeyPWQCXPZDGLOLHF-JTQLQIEISA-N
MW448.00 g/mol
LogP5.82
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine (PubChem CID 104865453) has the molecular formula C15H14Br3N and a molecular weight of 448.00 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
PubChem CID104865453
Molecular FormulaC15H14Br3N
Molecular Weight448.00 g/mol
Exact Mass444.87
IUPAC Name(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
SMILESC[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1Br
InChIInChI=1S/C15H14Br3N/c1-10(12-4-2-3-5-13(12)16)19-9-11-6-7-14(17)15(18)8-11/h2-8,10,19H,9H2,1H3/t10-/m0/s1
InChIKeyPWQCXPZDGLOLHF-JTQLQIEISA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104865448
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
N-[(3-bromo-4-fluorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 43221213
(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
CID 114985822
(1S)-1-(2-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 81382922
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 51675565
N-[(3,4-dibromophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 115692983
N-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]phenyl]acetamide
CID 27655078
(1R)-1-(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 30615952
2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 81375588
2-bromo-4-[[1-(2-fluorophenyl)ethylamino]methyl]phenol
CID 55025832

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine (CID 104865453) is (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine is C[C@H](NCc1ccc(Br)c(Br)c1)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine?
The InChIKey is PWQCXPZDGLOLHF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14Br3N/c1-10(12-4-2-3-5-13(12)16)19-9-11-6-7-14(17)15(18)8-11/h2-8,10,19H,9H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine has a molecular weight of 448.00 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine is sourced from PubChem (CID 104865453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).