2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride

C13H23ClN2O3 — CID 171226651

IUPAC2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)CCCCN)c(OC)c1.Cl
InChIInChI=1S/C13H22N2O3.ClH/c1-17-9-7-11(16)13(12(8-9)18-2)10(15)5-3-4-6-14;/h7-8,10,16H,3-6,14-15H2,1-2H3;1H/t10-;/m0./s1
InChIKeyXPQNWSLBAYZCCF-PPHPATTJSA-N
MW290.79 g/mol
LogP1.96
Rot. Bonds7

About 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride

2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171226651) has the molecular formula C13H23ClN2O3 and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171226651
Molecular FormulaC13H23ClN2O3
Molecular Weight290.79 g/mol
Exact Mass290.14
IUPAC Name2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@@H](N)CCCCN)c(OC)c1.Cl
InChIInChI=1S/C13H22N2O3.ClH/c1-17-9-7-11(16)13(12(8-9)18-2)10(15)5-3-4-6-14;/h7-8,10,16H,3-6,14-15H2,1-2H3;1H/t10-;/m0./s1
InChIKeyXPQNWSLBAYZCCF-PPHPATTJSA-N
XLogP1.96
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207071
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
(1S)-1-(2,6-difluoro-4-methoxyphenyl)pentane-1,5-diamine
CID 171235409
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride (CID 171226651) is 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@@H](N)CCCCN)c(OC)c1.Cl.
What is the InChIKey of 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is XPQNWSLBAYZCCF-PPHPATTJSA-N. The full InChI is InChI=1S/C13H22N2O3.ClH/c1-17-9-7-11(16)13(12(8-9)18-2)10(15)5-3-4-6-14;/h7-8,10,16H,3-6,14-15H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171226651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).