2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol

C10H15BrN2O — CID 130611702

IUPAC2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
SMILESCc1cc([C@@H](N)CN)c(O)c(Br)c1C
InChIInChI=1S/C10H15BrN2O/c1-5-3-7(8(13)4-12)10(14)9(11)6(5)2/h3,8,14H,4,12-13H2,1-2H3/t8-/m0/s1
InChIKeyIXVGHUNLDQUEIM-QMMMGPOBSA-N
MW259.15 g/mol
LogP1.73
Rot. Bonds2

About 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol

2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol (PubChem CID 130611702) has the molecular formula C10H15BrN2O and a molecular weight of 259.15 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol.

Molecular Properties

Compound Name2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
PubChem CID130611702
Molecular FormulaC10H15BrN2O
Molecular Weight259.15 g/mol
Exact Mass258.04
IUPAC Name2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
SMILESCc1cc([C@@H](N)CN)c(O)c(Br)c1C
InChIInChI=1S/C10H15BrN2O/c1-5-3-7(8(13)4-12)10(14)9(11)6(5)2/h3,8,14H,4,12-13H2,1-2H3/t8-/m0/s1
InChIKeyIXVGHUNLDQUEIM-QMMMGPOBSA-N
XLogP1.73
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
CID 131026853
4-(1-aminoethyl)-2-bromo-3,6-dimethylphenol
CID 84802512
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
6-(1-amino-2-hydroxyethyl)-2-bromo-3-methoxy-4-methylphenol
CID 84810918
4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
CID 77131244
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
CID 130863163
2-bromo-6-[(1S)-1,2-diaminoethyl]-4-fluorophenol
CID 130699524
2-bromo-6-(2-hydroxypropyl)-3,4-dimethylphenol
CID 117400955
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol?
The IUPAC name of 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol (CID 130611702) is 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol.
What is the SMILES notation for 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol?
The canonical SMILES for 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol is Cc1cc([C@@H](N)CN)c(O)c(Br)c1C.
What is the InChIKey of 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol?
The InChIKey is IXVGHUNLDQUEIM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15BrN2O/c1-5-3-7(8(13)4-12)10(14)9(11)6(5)2/h3,8,14H,4,12-13H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol?
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol has a molecular weight of 259.15 g/mol, XLogP of 1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol is sourced from PubChem (CID 130611702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).