2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride

C13H22BrClN2O2 — CID 171227035

IUPAC2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@@H](N)CCCCN)cc(Br)c1O.Cl
InChIInChI=1S/C13H21BrN2O2.ClH/c1-2-18-12-8-9(7-10(14)13(12)17)11(16)5-3-4-6-15;/h7-8,11,17H,2-6,15-16H2,1H3;1H/t11-;/m0./s1
InChIKeyLBECIQVCBIJCSK-MERQFXBCSA-N
MW353.69 g/mol
LogP3.10
Rot. Bonds7

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

2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride (PubChem CID 171227035) has the molecular formula C13H22BrClN2O2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
PubChem CID171227035
Molecular FormulaC13H22BrClN2O2
Molecular Weight353.69 g/mol
Exact Mass352.06
IUPAC Name2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@@H](N)CCCCN)cc(Br)c1O.Cl
InChIInChI=1S/C13H21BrN2O2.ClH/c1-2-18-12-8-9(7-10(14)13(12)17)11(16)5-3-4-6-15;/h7-8,11,17H,2-6,15-16H2,1H3;1H/t11-;/m0./s1
InChIKeyLBECIQVCBIJCSK-MERQFXBCSA-N
XLogP3.10
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.69
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
4-[(1R)-1-amino-4-hydroxybutyl]-2-bromo-6-ethoxyphenol
CID 171207508
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol;hydrochloride
CID 171219511
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
2,6-dibromo-4-[(1S)-1,5-diaminopentyl]phenol
CID 171219510
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260487
2,6-dibromo-4-[(1S)-1,4-diaminobutyl]phenol;hydrochloride
CID 171219509
4-[(1R)-1-aminohexyl]-2-bromo-6-methoxyphenol
CID 171206557
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992
4-[(R)-amino(cyclopropyl)methyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171207484
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride?
The IUPAC name of 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride (CID 171227035) is 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride is CCOc1cc([C@@H](N)CCCCN)cc(Br)c1O.Cl.
What is the InChIKey of 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride?
The InChIKey is LBECIQVCBIJCSK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H21BrN2O2.ClH/c1-2-18-12-8-9(7-10(14)13(12)17)11(16)5-3-4-6-15;/h7-8,11,17H,2-6,15-16H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride?
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride has a molecular weight of 353.69 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).