4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride

C13H21BrClNO2 — CID 171226160

IUPAC4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CCC(C)C)cc(Br)c1O.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-8(2)4-5-11(15)9-6-10(14)13(16)12(7-9)17-3;/h6-8,11,16H,4-5,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyAANIYUIBZMDRPU-MERQFXBCSA-N
MW338.67 g/mol
LogP4.02
Rot. Bonds5

About 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride

4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride (PubChem CID 171226160) has the molecular formula C13H21BrClNO2 and a molecular weight of 338.67 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
PubChem CID171226160
Molecular FormulaC13H21BrClNO2
Molecular Weight338.67 g/mol
Exact Mass337.04
IUPAC Name4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride
SMILESCOc1cc([C@@H](N)CCC(C)C)cc(Br)c1O.Cl
InChIInChI=1S/C13H20BrNO2.ClH/c1-8(2)4-5-11(15)9-6-10(14)13(16)12(7-9)17-3;/h6-8,11,16H,4-5,15H2,1-3H3;1H/t11-;/m0./s1
InChIKeyAANIYUIBZMDRPU-MERQFXBCSA-N
XLogP4.02
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
4-[(1S)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171226153
4-[(1R)-1-aminopent-4-enyl]-2-bromo-6-methoxyphenol
CID 171206579
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206582
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171226138
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366
4-[(1R)-1-amino-4-hydroxybutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199826

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride (CID 171226160) is 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride is COc1cc([C@@H](N)CCC(C)C)cc(Br)c1O.Cl.
What is the InChIKey of 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride?
The InChIKey is AANIYUIBZMDRPU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H20BrNO2.ClH/c1-8(2)4-5-11(15)9-6-10(14)13(16)12(7-9)17-3;/h6-8,11,16H,4-5,15H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride?
4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride has a molecular weight of 338.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4-methylpentyl]-2-bromo-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171226160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).