2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol

C16H19BrN2O2 — CID 107710730

IUPAC2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Br)ccc1N(C)C)c1c(O)cccc1O
InChIInChI=1S/C16H19BrN2O2/c1-10(16-14(20)5-4-6-15(16)21)18-12-9-11(17)7-8-13(12)19(2)3/h4-10,18,20-21H,1-3H3
InChIKeyBBAWEPBHFVLJID-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.10
Rot. Bonds4

About 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol

2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol (PubChem CID 107710730) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
PubChem CID107710730
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Br)ccc1N(C)C)c1c(O)cccc1O
InChIInChI=1S/C16H19BrN2O2/c1-10(16-14(20)5-4-6-15(16)21)18-12-9-11(17)7-8-13(12)19(2)3/h4-10,18,20-21H,1-3H3
InChIKeyBBAWEPBHFVLJID-UHFFFAOYSA-N
XLogP4.10
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 107710686
5-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 107705933
4-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]phenol
CID 43746258
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
2-[5-bromo-2-(dimethylamino)anilino]propanoic acid
CID 66174739
4-bromo-2-N-(1,1-difluoropropan-2-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 102868983
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
4-bromo-2-N-(1-cyclopropylethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43746274
4-bromo-1-N,1-N-dimethyl-2-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 43746306
4-bromo-2-N-(1-cyclohexylethyl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43791142
4-chloro-2-N-[1-(2,4-dibromophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 60782071
N-[5-bromo-2-(dimethylamino)phenyl]-2-chloropropanamide
CID 43700570

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol (CID 107710730) is 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol is CC(Nc1cc(Br)ccc1N(C)C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
The InChIKey is BBAWEPBHFVLJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-10(16-14(20)5-4-6-15(16)21)18-12-9-11(17)7-8-13(12)19(2)3/h4-10,18,20-21H,1-3H3.
What are the key properties of 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol?
2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol has a molecular weight of 351.24 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).