(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine

C18H22BrN — CID 81360176

IUPAC(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
SMILESCc1cc(C)c(CN[C@@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H22BrN/c1-12-9-14(3)17(10-13(12)2)11-20-15(4)16-5-7-18(19)8-6-16/h5-10,15,20H,11H2,1-4H3/t15-/m0/s1
InChIKeyKOMNYGVKMOAYIP-HNNXBMFYSA-N
MW332.29 g/mol
LogP5.23
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine (PubChem CID 81360176) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
PubChem CID81360176
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
SMILESCc1cc(C)c(CN[C@@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H22BrN/c1-12-9-14(3)17(10-13(12)2)11-20-15(4)16-5-7-18(19)8-6-16/h5-10,15,20H,11H2,1-4H3/t15-/m0/s1
InChIKeyKOMNYGVKMOAYIP-HNNXBMFYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]ethanamine
CID 78921805
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81352293
1-(4-ethylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 43221514
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
2-[[1-(4-bromophenyl)ethylamino]methyl]-4-fluorophenol
CID 103947939
(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
(1S)-N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81349676
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60945297
1-(4-imidazol-1-ylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55378386
(1S)-1-(4-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 81353609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine (CID 81360176) is (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine is Cc1cc(C)c(CN[C@@H](C)c2ccc(Br)cc2)cc1C.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine?
The InChIKey is KOMNYGVKMOAYIP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-12-9-14(3)17(10-13(12)2)11-20-15(4)16-5-7-18(19)8-6-16/h5-10,15,20H,11H2,1-4H3/t15-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine has a molecular weight of 332.29 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 81360176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).