2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol

C11H16BrNO2 — CID 60657425

IUPAC2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
SMILESCCC(CO)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-2-9(7-14)13-6-8-3-4-11(15)10(12)5-8/h3-5,9,13-15H,2,6-7H2,1H3
InChIKeyCLQNQFDTGUNDKC-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.02
Rot. Bonds5

About 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol

2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol (PubChem CID 60657425) has the molecular formula C11H16BrNO2 and a molecular weight of 274.16 g/mol. Its IUPAC name is 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
PubChem CID60657425
Molecular FormulaC11H16BrNO2
Molecular Weight274.16 g/mol
Exact Mass273.04
IUPAC Name2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
SMILESCCC(CO)NCc1ccc(O)c(Br)c1
InChIInChI=1S/C11H16BrNO2/c1-2-9(7-14)13-6-8-3-4-11(15)10(12)5-8/h3-5,9,13-15H,2,6-7H2,1H3
InChIKeyCLQNQFDTGUNDKC-UHFFFAOYSA-N
XLogP2.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 105026288
(2R)-2-[(3-bromo-4-methylphenyl)methylamino]butan-1-ol
CID 103924355
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
2-[(3,4-dibromophenyl)methylamino]propane-1,3-diol
CID 75525106
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
CID 114283726
2-bromo-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 60657857
2-bromo-4-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]phenol
CID 63047104
(2R)-2-[(3,5-dibromo-4-propoxyphenyl)methylamino]butan-1-ol
CID 29223205
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol (CID 60657425) is 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol is CCC(CO)NCc1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol?
The InChIKey is CLQNQFDTGUNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2/c1-2-9(7-14)13-6-8-3-4-11(15)10(12)5-8/h3-5,9,13-15H,2,6-7H2,1H3.
What are the key properties of 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol?
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol has a molecular weight of 274.16 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 60657425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).