2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol

C10H14BrNO2 — CID 171224302

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
SMILESN[C@@H](CCCO)c1ccc(Br)cc1O
InChIInChI=1S/C10H14BrNO2/c11-7-3-4-8(10(14)6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJHJFILVNIVMHGA-VIFPVBQESA-N
MW260.13 g/mol
LogP1.93
Rot. Bonds4

About 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol

2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol (PubChem CID 171224302) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
PubChem CID171224302
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
SMILESN[C@@H](CCCO)c1ccc(Br)cc1O
InChIInChI=1S/C10H14BrNO2/c11-7-3-4-8(10(14)6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1
InChIKeyJHJFILVNIVMHGA-VIFPVBQESA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.93
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-[(1S)-1-amino-4-hydroxybutyl]-4-bromophenol
CID 171218170
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
2-[(1R)-1-amino-4-hydroxybutyl]-5-fluorophenol
CID 55265560
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
2-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171198651
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130863037
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol (CID 171224302) is 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol is N[C@@H](CCCO)c1ccc(Br)cc1O.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol?
The InChIKey is JHJFILVNIVMHGA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14BrNO2/c11-7-3-4-8(10(14)6-7)9(12)2-1-5-13/h3-4,6,9,13-14H,1-2,5,12H2/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol?
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol has a molecular weight of 260.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol is sourced from PubChem (CID 171224302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).