4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol

C16H18BrNO2 — CID 81353611

IUPAC4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-11(13-4-6-14(17)7-5-13)18-10-12-3-8-15(19)16(9-12)20-2/h3-9,11,18-19H,10H2,1-2H3/t11-/m0/s1
InChIKeyIKJCWJJKPTYBEF-NSHDSACASA-N
MW336.23 g/mol
LogP4.01
Rot. Bonds5

About 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol (PubChem CID 81353611) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
PubChem CID81353611
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-11(13-4-6-14(17)7-5-13)18-10-12-3-8-15(19)16(9-12)20-2/h3-9,11,18-19H,10H2,1-2H3/t11-/m0/s1
InChIKeyIKJCWJJKPTYBEF-NSHDSACASA-N
XLogP4.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81348669
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81353571
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
4-[[(4-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 60735101
2-methoxy-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81364019
4-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 81355826
2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
1-(4-bromophenyl)-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 60658197
2-methoxy-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349097
2-methoxy-5-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 62048765
4-[1-[[3-(hydroxymethyl)phenyl]methylamino]ethyl]-2-methoxyphenol
CID 107229768

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol (CID 81353611) is 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol is COc1cc(CN[C@@H](C)c2ccc(Br)cc2)ccc1O.
What is the InChIKey of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol?
The InChIKey is IKJCWJJKPTYBEF-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(13-4-6-14(17)7-5-13)18-10-12-3-8-15(19)16(9-12)20-2/h3-9,11,18-19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol?
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol has a molecular weight of 336.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 81353611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).