2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride

C10H15Br2ClN2O — CID 171219509

IUPAC2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H14Br2N2O.ClH/c11-7-4-6(5-8(12)10(7)15)9(14)2-1-3-13;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1
InChIKeyAJKDTADAJZKXEG-FVGYRXGTSA-N
MW374.50 g/mol
LogP3.08
Rot. Bonds4

About 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride

2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride (PubChem CID 171219509) has the molecular formula C10H15Br2ClN2O and a molecular weight of 374.50 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
PubChem CID171219509
Molecular FormulaC10H15Br2ClN2O
Molecular Weight374.50 g/mol
Exact Mass371.92
IUPAC Name2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
SMILESCl.NCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C10H14Br2N2O.ClH/c11-7-4-6(5-8(12)10(7)15)9(14)2-1-3-13;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1
InChIKeyAJKDTADAJZKXEG-FVGYRXGTSA-N
XLogP3.08
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
4-[(1R)-1,4-diaminobutyl]-2,6-diiodophenol
CID 171215819
2,4,6-tribromo-3-[(1S)-1,4-diaminobutyl]phenol
CID 171236028
(1S)-1-(3-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220445
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
4-[(1S)-1-amino-3,3,3-trifluoropropyl]-2,6-dibromophenol;hydrochloride
CID 171219523

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride (CID 171219509) is 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride is Cl.NCCC[C@H](N)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride?
The InChIKey is AJKDTADAJZKXEG-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H14Br2N2O.ClH/c11-7-4-6(5-8(12)10(7)15)9(14)2-1-3-13;/h4-5,9,15H,1-3,13-14H2;1H/t9-;/m0./s1.
What are the key properties of 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride?
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride has a molecular weight of 374.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride is sourced from PubChem (CID 171219509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).