2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride

C9H13BrCl2N2O — CID 171257185

IUPAC2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
SMILESCl.NCC[C@@H](N)c1ccc(Cl)c(Br)c1O
InChIInChI=1S/C9H12BrClN2O.ClH/c10-8-6(11)2-1-5(9(8)14)7(13)3-4-12;/h1-2,7,14H,3-4,12-13H2;1H/t7-;/m1./s1
InChIKeyNLUXPAQJSRFUCF-OGFXRTJISA-N
MW316.03 g/mol
LogP2.58
Rot. Bonds3

About 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride

2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride (PubChem CID 171257185) has the molecular formula C9H13BrCl2N2O and a molecular weight of 316.03 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
PubChem CID171257185
Molecular FormulaC9H13BrCl2N2O
Molecular Weight316.03 g/mol
Exact Mass313.96
IUPAC Name2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
SMILESCl.NCC[C@@H](N)c1ccc(Cl)c(Br)c1O
InChIInChI=1S/C9H12BrClN2O.ClH/c10-8-6(11)2-1-5(9(8)14)7(13)3-4-12;/h1-2,7,14H,3-4,12-13H2;1H/t7-;/m1./s1
InChIKeyNLUXPAQJSRFUCF-OGFXRTJISA-N
XLogP2.58
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 52.58
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)-1,2-diaminoethyl]phenol
CID 130863163
6-[(1S)-1-amino-2-hydroxyethyl]-2-bromo-3-chlorophenol;hydrochloride
CID 171257157
6-(1-amino-2-fluoroethyl)-2-bromo-3-chlorophenol
CID 131093400
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
CID 130815027
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
6-[(S)-amino(cyclopropyl)methyl]-2-bromo-3-chlorophenol
CID 130849466
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529
3-chloro-6-[(1S)-1,2-diaminoethyl]-2-methylphenol
CID 66517046
(1R)-1-(2,5-dichlorophenyl)propane-1,3-diamine
CID 131122702
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride (CID 171257185) is 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride is Cl.NCC[C@@H](N)c1ccc(Cl)c(Br)c1O.
What is the InChIKey of 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
The InChIKey is NLUXPAQJSRFUCF-OGFXRTJISA-N. The full InChI is InChI=1S/C9H12BrClN2O.ClH/c10-8-6(11)2-1-5(9(8)14)7(13)3-4-12;/h1-2,7,14H,3-4,12-13H2;1H/t7-;/m1./s1.
What are the key properties of 2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride?
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride has a molecular weight of 316.03 g/mol, XLogP of 2.58, 3 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)-1,3-diaminopropyl]phenol;hydrochloride is sourced from PubChem (CID 171257185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).