2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol

C10H15NO4 — CID 91050796

IUPAC2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol
SMILESCc1cccc(C(O)(O)C(N)C(O)O)c1
InChIInChI=1S/C10H15NO4/c1-6-3-2-4-7(5-6)10(14,15)8(11)9(12)13/h2-5,8-9,12-15H,11H2,1H3
InChIKeyJQKCJZWMGHWTKZ-UHFFFAOYSA-N
MW213.23 g/mol
LogP-1.23
Rot. Bonds3

About 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol

2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol (PubChem CID 91050796) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol.

Molecular Properties

Compound Name2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol
PubChem CID91050796
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol
SMILESCc1cccc(C(O)(O)C(N)C(O)O)c1
InChIInChI=1S/C10H15NO4/c1-6-3-2-4-7(5-6)10(14,15)8(11)9(12)13/h2-5,8-9,12-15H,11H2,1H3
InChIKeyJQKCJZWMGHWTKZ-UHFFFAOYSA-N
XLogP-1.23
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
CID 150288864
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
(2R)-2-amino-1,1-bis(3-methylphenyl)-2-naphthalen-2-ylethanol
CID 66808040
(1S)-1-cyclopropyl-1-(3-methylphenyl)ethanol
CID 93311992
(2R)-2-(3-methylphenyl)pentan-2-ol
CID 93299051
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
2-methyl-2-(3-methylphenyl)propan-1-amine
CID 47002400
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
CID 144517532

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol?
The IUPAC name of 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol (CID 91050796) is 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol.
What is the SMILES notation for 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol?
The canonical SMILES for 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol is Cc1cccc(C(O)(O)C(N)C(O)O)c1.
What is the InChIKey of 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol?
The InChIKey is JQKCJZWMGHWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6-3-2-4-7(5-6)10(14,15)8(11)9(12)13/h2-5,8-9,12-15H,11H2,1H3.
What are the key properties of 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol?
2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol has a molecular weight of 213.23 g/mol, XLogP of -1.23, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylphenyl)propane-1,1,3,3-tetrol is sourced from PubChem (CID 91050796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).