2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride

C10H14Br2ClNO — CID 171253320

IUPAC2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
SMILESCCC[C@H](N)c1c(Br)ccc(Br)c1O.Cl
InChIInChI=1S/C10H13Br2NO.ClH/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m0./s1
InChIKeyOZMKFNLBAXWKQJ-QRPNPIFTSA-N
MW359.49 g/mol
LogP4.14
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride

2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride (PubChem CID 171253320) has the molecular formula C10H14Br2ClNO and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
PubChem CID171253320
Molecular FormulaC10H14Br2ClNO
Molecular Weight359.49 g/mol
Exact Mass356.91
IUPAC Name2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
SMILESCCC[C@H](N)c1c(Br)ccc(Br)c1O.Cl
InChIInChI=1S/C10H13Br2NO.ClH/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m0./s1
InChIKeyOZMKFNLBAXWKQJ-QRPNPIFTSA-N
XLogP4.14
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
2-[(1S)-1-amino-2-fluoroethyl]-3,6-dibromophenol
CID 130822566
2-[(1S)-1-aminobutyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171254514
3-[(1S)-1-aminobutyl]-2,4,6-tribromophenol
CID 131342741
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171254250
ethyl (3S)-3-amino-3-(3,6-dibromo-2-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171256673
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
3-bromo-2-[(1S)-1,3-diaminopropyl]-6-methoxyphenol
CID 171254249
4-[(1R)-1-aminobutyl]-2-bromophenol;hydrochloride
CID 171204277
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-3-chlorophenol
CID 131117949
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride (CID 171253320) is 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride is CCC[C@H](N)c1c(Br)ccc(Br)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride?
The InChIKey is OZMKFNLBAXWKQJ-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H13Br2NO.ClH/c1-2-3-8(13)9-6(11)4-5-7(12)10(9)14;/h4-5,8,14H,2-3,13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride?
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride has a molecular weight of 359.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride is sourced from PubChem (CID 171253320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).