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

C9H12BrClN2O — CID 130792580

IUPAC4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
SMILESNCC[C@@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H12BrClN2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m1/s1
InChIKeyQSLHCUCWOSDZHT-MRVPVSSYSA-N
MW279.56 g/mol
LogP2.16
Rot. Bonds3

About 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol

4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol (PubChem CID 130792580) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
PubChem CID130792580
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
SMILESNCC[C@@H](N)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C9H12BrClN2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m1/s1
InChIKeyQSLHCUCWOSDZHT-MRVPVSSYSA-N
XLogP2.16
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.16
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

4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 57162274
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dichlorophenol
CID 171197734
2-[(S)-amino(cyclopentyl)methyl]-4-bromo-6-chlorophenol
CID 131586539

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol (CID 130792580) is 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol is NCC[C@@H](N)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol?
The InChIKey is QSLHCUCWOSDZHT-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c10-5-3-6(8(13)1-2-12)9(14)7(11)4-5/h3-4,8,14H,1-2,12-13H2/t8-/m1/s1.
What are the key properties of 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol?
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol has a molecular weight of 279.56 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol is sourced from PubChem (CID 130792580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).