2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol

C16H18BrNO2 — CID 81378471

IUPAC2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
SMILESCC(N[C@H](C)c1ccccc1Br)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-9-12(19)7-8-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1
InChIKeyMEFVPTWXKMYIKW-NFJWQWPMSA-N
MW336.23 g/mol
LogP4.27
Rot. Bonds4

About 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol

2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol (PubChem CID 81378471) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
PubChem CID81378471
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
SMILESCC(N[C@H](C)c1ccccc1Br)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-9-12(19)7-8-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1
InChIKeyMEFVPTWXKMYIKW-NFJWQWPMSA-N
XLogP4.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[(1S)-1-(2-bromophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715306
2-[1-[1-(2-bromophenyl)ethylamino]propyl]phenol
CID 43680009
4-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 81378019
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81382927
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81378592
2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81363535
(1S)-1-(2-bromophenyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
CID 81379135
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
2-[1-(2-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43192467
(1R)-N-[1-(2-bromophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 81379784

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol (CID 81378471) is 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol is CC(N[C@H](C)c1ccccc1Br)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The InChIKey is MEFVPTWXKMYIKW-NFJWQWPMSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10(13-5-3-4-6-15(13)17)18-11(2)14-9-12(19)7-8-16(14)20/h3-11,18-20H,1-2H3/t10-,11?/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol?
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol has a molecular weight of 336.23 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 81378471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).