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

C9H13BrN2O — CID 130869295

IUPAC2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
SMILESNCC[C@@H](N)c1cccc(Br)c1O
InChIInChI=1S/C9H13BrN2O/c10-7-3-1-2-6(9(7)13)8(12)4-5-11/h1-3,8,13H,4-5,11-12H2/t8-/m1/s1
InChIKeyRLBMBTSZIJWGBU-MRVPVSSYSA-N
MW245.12 g/mol
LogP1.50
Rot. Bonds3

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

2-bromo-6-[(1R)-1,3-diaminopropyl]phenol (PubChem CID 130869295) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
PubChem CID130869295
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
SMILESNCC[C@@H](N)c1cccc(Br)c1O
InChIInChI=1S/C9H13BrN2O/c10-7-3-1-2-6(9(7)13)8(12)4-5-11/h1-3,8,13H,4-5,11-12H2/t8-/m1/s1
InChIKeyRLBMBTSZIJWGBU-MRVPVSSYSA-N
XLogP1.50
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.50
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-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
CID 171257230
3-bromo-6-[(1R)-1,3-diaminopropyl]-2-fluorophenol
CID 130815027
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
(1R)-1-(2-bromo-3-fluorophenyl)propane-1,3-diamine
CID 130889083
(3S)-3-amino-3-(2,3-dibromophenyl)propan-1-ol
CID 130664899
2-bromo-3-chloro-6-[(1R)-1,3-diaminopropyl]phenol;hydrochloride
CID 171257185
2-bromo-6-[(1R)-1,3-diaminopropyl]-4-fluorophenol;hydrochloride
CID 171257029

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol?
The IUPAC name of 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol (CID 130869295) is 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol.
What is the SMILES notation for 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol?
The canonical SMILES for 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol is NCC[C@@H](N)c1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol?
The InChIKey is RLBMBTSZIJWGBU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c10-7-3-1-2-6(9(7)13)8(12)4-5-11/h1-3,8,13H,4-5,11-12H2/t8-/m1/s1.
What are the key properties of 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol?
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol has a molecular weight of 245.12 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1R)-1,3-diaminopropyl]phenol is sourced from PubChem (CID 130869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).