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

C16H17Br2N — CID 104865448

IUPAC(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1ccc(Br)c(Br)c1
InChIInChI=1S/C16H17Br2N/c1-11-5-3-4-6-14(11)12(2)19-10-13-7-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyVXIWMZPRZNKZMW-LBPRGKRZSA-N
MW383.13 g/mol
LogP5.37
Rot. Bonds4

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

(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 104865448) has the molecular formula C16H17Br2N and a molecular weight of 383.13 g/mol. Its IUPAC name is (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
PubChem CID104865448
Molecular FormulaC16H17Br2N
Molecular Weight383.13 g/mol
Exact Mass380.97
IUPAC Name(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1[C@H](C)NCc1ccc(Br)c(Br)c1
InChIInChI=1S/C16H17Br2N/c1-11-5-3-4-6-14(11)12(2)19-10-13-7-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyVXIWMZPRZNKZMW-LBPRGKRZSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.13
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
CID 104865453
2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 81375588
(1S)-N-[(3,4-dibromophenyl)methyl]-1-phenylethanamine
CID 114985822
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 106816985
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652647
(1R)-1-(2-methylphenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81353811
(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
(1R)-1-(2-methylphenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 29053404
(1S)-N-[[4-(difluoromethyl)phenyl]methyl]-1-(2-methylphenyl)ethanamine
CID 115524148
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine (CID 104865448) is (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1[C@H](C)NCc1ccc(Br)c(Br)c1.
What is the InChIKey of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is VXIWMZPRZNKZMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17Br2N/c1-11-5-3-4-6-14(11)12(2)19-10-13-7-8-15(17)16(18)9-13/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine?
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 383.13 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dibromophenyl)methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 104865448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).