2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol

C8H10BrClN2O — CID 130863163

IUPAC2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
SMILESNC[C@H](N)c1ccc(Cl)c(Br)c1O
InChIInChI=1S/C8H10BrClN2O/c9-7-5(10)2-1-4(8(7)13)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1
InChIKeyMNJIPWHIYVOKFR-LURJTMIESA-N
MW265.54 g/mol
LogP1.77
Rot. Bonds2

About 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol

2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol (PubChem CID 130863163) has the molecular formula C8H10BrClN2O and a molecular weight of 265.54 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
PubChem CID130863163
Molecular FormulaC8H10BrClN2O
Molecular Weight265.54 g/mol
Exact Mass263.97
IUPAC Name2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
SMILESNC[C@H](N)c1ccc(Cl)c(Br)c1O
InChIInChI=1S/C8H10BrClN2O/c9-7-5(10)2-1-4(8(7)13)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1
InChIKeyMNJIPWHIYVOKFR-LURJTMIESA-N
XLogP1.77
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.54
LogP ≤ 51.77
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-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
6-(1-amino-2-fluoroethyl)-2-bromo-3-chlorophenol
CID 131093400
6-[(1S)-1-amino-2-hydroxyethyl]-2-bromo-3-chlorophenol;hydrochloride
CID 171257157
3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
CID 66517046
6-[(S)-amino(cyclopropyl)methyl]-2-bromo-3-chlorophenol
CID 130849466
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
6-[(1S)-1,2-diaminoethyl]-2,3-dimethoxyphenol
CID 66516816
6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
CID 131032181
(1R)-1-(3,4-dichloro-2-ethylphenyl)ethane-1,2-diamine
CID 130750002
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol?
The IUPAC name of 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol (CID 130863163) is 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol?
The canonical SMILES for 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol is NC[C@H](N)c1ccc(Cl)c(Br)c1O.
What is the InChIKey of 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol?
The InChIKey is MNJIPWHIYVOKFR-LURJTMIESA-N. The full InChI is InChI=1S/C8H10BrClN2O/c9-7-5(10)2-1-4(8(7)13)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1.
What are the key properties of 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol?
2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol has a molecular weight of 265.54 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol is sourced from PubChem (CID 130863163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).