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

C10H17ClN2O3 — CID 171207071

IUPAC2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@H](N)CN)c(OC)c1.Cl
InChIInChI=1S/C10H16N2O3.ClH/c1-14-6-3-8(13)10(7(12)5-11)9(4-6)15-2;/h3-4,7,13H,5,11-12H2,1-2H3;1H/t7-;/m1./s1
InChIKeyTUYWRHSTTFDORO-OGFXRTJISA-N
MW248.71 g/mol
LogP0.79
Rot. Bonds4

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

2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171207071) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171207071
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Name2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)c([C@H](N)CN)c(OC)c1.Cl
InChIInChI=1S/C10H16N2O3.ClH/c1-14-6-3-8(13)10(7(12)5-11)9(4-6)15-2;/h3-4,7,13H,5,11-12H2,1-2H3;1H/t7-;/m1./s1
InChIKeyTUYWRHSTTFDORO-OGFXRTJISA-N
XLogP0.79
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201024
2-[(1R)-1-amino-3-fluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207100
2-[(1R)-1-aminopropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207080
2-[(1R)-1-amino-2-fluoroethyl]-3,5-dimethoxyphenol
CID 171226643
2-[(1S)-1,5-diaminopentyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226651
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-[(1R)-1-amino-3,3-difluoropropyl]-3,5-dimethoxyphenol;hydrochloride
CID 171313729
2-[(1R)-1-amino-2,2-difluoroethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171242035
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171226671
(2S)-2-amino-2-(2-hydroxy-4,6-dimethoxyphenyl)acetic acid
CID 66513076

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride (CID 171207071) is 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)c([C@H](N)CN)c(OC)c1.Cl.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is TUYWRHSTTFDORO-OGFXRTJISA-N. The full InChI is InChI=1S/C10H16N2O3.ClH/c1-14-6-3-8(13)10(7(12)5-11)9(4-6)15-2;/h3-4,7,13H,5,11-12H2,1-2H3;1H/t7-;/m1./s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride?
2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 248.71 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171207071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).