4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride

C10H16BrClN2O2 — CID 171212863

IUPAC4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15BrN2O2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,12-13H2,1H3;1H/t8-;/m1./s1
InChIKeyHGWLYRVBIJGHGH-DDWIOCJRSA-N
MW311.61 g/mol
LogP1.93
Rot. Bonds4

About 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride

4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride (PubChem CID 171212863) has the molecular formula C10H16BrClN2O2 and a molecular weight of 311.61 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
PubChem CID171212863
Molecular FormulaC10H16BrClN2O2
Molecular Weight311.61 g/mol
Exact Mass310.01
IUPAC Name4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15BrN2O2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,12-13H2,1H3;1H/t8-;/m1./s1
InChIKeyHGWLYRVBIJGHGH-DDWIOCJRSA-N
XLogP1.93
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.61
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
2-[(1S)-1-aminopent-4-enyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171232519
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-methoxyphenol
CID 171212873
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
CID 171243943
4-bromo-2-[(1S)-1,3-diaminopropyl]-6-(trifluoromethyl)phenol;hydrochloride
CID 171255666

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride (CID 171212863) is 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride is COc1cc(Br)cc([C@H](N)CCN)c1O.Cl.
What is the InChIKey of 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
The InChIKey is HGWLYRVBIJGHGH-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H15BrN2O2.ClH/c1-15-9-5-6(11)4-7(10(9)14)8(13)2-3-12;/h4-5,8,14H,2-3,12-13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride?
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride has a molecular weight of 311.61 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171212863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).