2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol

C10H14BrNO2 — CID 130699655

IUPAC2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
SMILESCC[C@H](N)c1cc(OC)cc(Br)c1O
InChIInChI=1S/C10H14BrNO2/c1-3-9(12)7-4-6(14-2)5-8(11)10(7)13/h4-5,9,13H,3,12H2,1-2H3/t9-/m0/s1
InChIKeyLVHPMNIZFIRCOB-VIFPVBQESA-N
MW260.13 g/mol
LogP2.57
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol

2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol (PubChem CID 130699655) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
PubChem CID130699655
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol
SMILESCC[C@H](N)c1cc(OC)cc(Br)c1O
InChIInChI=1S/C10H14BrNO2/c1-3-9(12)7-4-6(14-2)5-8(11)10(7)13/h4-5,9,13H,3,12H2,1-2H3/t9-/m0/s1
InChIKeyLVHPMNIZFIRCOB-VIFPVBQESA-N
XLogP2.57
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-aminopropyl]-6-bromo-4-methoxyphenol
CID 131167038
2-[(1R)-1-aminopropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257647
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
2-(1-aminopropyl)-4-methoxyphenol
CID 19748508
3-[(1S)-1-aminopropyl]-5-bromo-4-hydroxybenzonitrile;hydrochloride
CID 171254443
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171254342
2-[(R)-amino(cyclobutyl)methyl]-6-bromo-4-methoxyphenol;hydrochloride
CID 171257666
2-(1-amino-2-hydroxyethyl)-6-chloro-4-methoxyphenol
CID 83887856
2-[(1S)-1-aminopropyl]-4-methoxybenzonitrile
CID 130744260
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(methoxymethyl)phenol
CID 83904365
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
CID 66516297

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol?
The IUPAC name of 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol (CID 130699655) is 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol is CC[C@H](N)c1cc(OC)cc(Br)c1O.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol?
The InChIKey is LVHPMNIZFIRCOB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-3-9(12)7-4-6(14-2)5-8(11)10(7)13/h4-5,9,13H,3,12H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol?
2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol has a molecular weight of 260.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-6-bromo-4-methoxyphenol is sourced from PubChem (CID 130699655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).