2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride

C12H21ClN2O2 — CID 171214015

IUPAC2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
SMILESCC(C)(C)Oc1ccc(O)c([C@H](N)CN)c1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-8-4-5-11(15)9(6-8)10(14)7-13;/h4-6,10,15H,7,13-14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyXGXRZUGWFZKMIS-HNCPQSOCSA-N
MW260.76 g/mol
LogP1.95
Rot. Bonds3

About 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride

2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride (PubChem CID 171214015) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
PubChem CID171214015
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
SMILESCC(C)(C)Oc1ccc(O)c([C@H](N)CN)c1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-8-4-5-11(15)9(6-8)10(14)7-13;/h4-6,10,15H,7,13-14H2,1-3H3;1H/t10-;/m1./s1
InChIKeyXGXRZUGWFZKMIS-HNCPQSOCSA-N
XLogP1.95
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-aminobutyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233656
2-[(1R)-1-amino-3-methylbutyl]-4-[(2-methylpropan-2-yl)oxy]phenol
CID 171214035
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
2-[(1R)-1-amino-3-fluoropropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210138
2-[(S)-amino(cyclobutyl)methyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride
CID 171233674
2-[(1S)-1-amino-3-hydroxypropyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171229770
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210154
2-[(1S)-1,5-diaminopentyl]-4-methoxyphenol
CID 171222237
2-[(1R)-1-amino-4-methylpentyl]-4-(trifluoromethoxy)phenol
CID 171210157
2-[(1R)-1-amino-4-hydroxybutyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210167
2-[(1R)-1-aminobut-3-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171210124
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-methoxyphenol;hydrochloride
CID 171222254

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride (CID 171214015) is 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride is CC(C)(C)Oc1ccc(O)c([C@H](N)CN)c1.Cl.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
The InChIKey is XGXRZUGWFZKMIS-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-8-4-5-11(15)9(6-8)10(14)7-13;/h4-6,10,15H,7,13-14H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride?
2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-4-[(2-methylpropan-2-yl)oxy]phenol;hydrochloride is sourced from PubChem (CID 171214015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).