2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride

C11H17Br2ClN2O — CID 171219511

IUPAC2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H16Br2N2O.ClH/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14;/h5-6,10,16H,1-4,14-15H2;1H/t10-;/m0./s1
InChIKeyLPEVPZLRQIIRKL-PPHPATTJSA-N
MW388.53 g/mol
LogP3.47
Rot. Bonds5

About 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride

2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride (PubChem CID 171219511) has the molecular formula C11H17Br2ClN2O and a molecular weight of 388.53 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
PubChem CID171219511
Molecular FormulaC11H17Br2ClN2O
Molecular Weight388.53 g/mol
Exact Mass385.94
IUPAC Name2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
SMILESCl.NCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H16Br2N2O.ClH/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14;/h5-6,10,16H,1-4,14-15H2;1H/t10-;/m0./s1
InChIKeyLPEVPZLRQIIRKL-PPHPATTJSA-N
XLogP3.47
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
4-[(1S)-1-aminopentyl]-2,6-dibromophenol;hydrochloride
CID 171219518
5-[(1R)-1,5-diaminopentyl]benzene-1,3-diol;hydrochloride
CID 171199887
4-[(1R)-1,5-diaminopentyl]-2,6-diiodophenol;hydrochloride
CID 171215822
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
5-[(1S)-1,5-diaminopentyl]benzene-1,3-diol
CID 171219413
4-[(1S)-1,5-diaminopentyl]-2,6-diiodophenol
CID 171235454
2,4,6-tribromo-3-[(1R)-1,5-diaminopentyl]phenol
CID 171216396
(1R)-1-(3,5-dimethylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202162

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride (CID 171219511) is 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride is Cl.NCCCC[C@H](N)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride?
The InChIKey is LPEVPZLRQIIRKL-PPHPATTJSA-N. The full InChI is InChI=1S/C11H16Br2N2O.ClH/c12-8-5-7(6-9(13)11(8)16)10(15)3-1-2-4-14;/h5-6,10,16H,1-4,14-15H2;1H/t10-;/m0./s1.
What are the key properties of 2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride?
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride has a molecular weight of 388.53 g/mol, XLogP of 3.47, 5 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)-1,5-diaminopentyl]phenol;hydrochloride is sourced from PubChem (CID 171219511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).