1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol

C12H19NO2 — CID 117299109

IUPAC1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol
SMILESCC(C)(N)Cc1cccc(C(O)CO)c1
InChIInChI=1S/C12H19NO2/c1-12(2,13)7-9-4-3-5-10(6-9)11(15)8-14/h3-6,11,14-15H,7-8,13H2,1-2H3
InChIKeySPXNUMJYYDIUIZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.99
Rot. Bonds4

About 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol

1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol (PubChem CID 117299109) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol
PubChem CID117299109
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol
SMILESCC(C)(N)Cc1cccc(C(O)CO)c1
InChIInChI=1S/C12H19NO2/c1-12(2,13)7-9-4-3-5-10(6-9)11(15)8-14/h3-6,11,14-15H,7-8,13H2,1-2H3
InChIKeySPXNUMJYYDIUIZ-UHFFFAOYSA-N
XLogP0.99
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-amino-2-methylpropyl)phenyl]-2-methylpropan-2-ol
CID 117111965
1-[3-[(methoxyamino)methyl]phenyl]ethane-1,2-diol
CID 117287069
1-(3-propan-2-ylphenyl)ethane-1,2-diol
CID 155397805
1-[3-(2-methoxy-2-methylpropyl)phenyl]-2-methylpropan-2-amine
CID 117111966
1-[3-(methoxymethyl)phenyl]-2-methylpropan-2-amine
CID 117284060
1-[[3-(2-amino-2-methylpropyl)phenyl]methyl]cyclopropan-1-ol
CID 117111973
1-[3-(aminomethyl)phenyl]propane-1,2,3-triol
CID 170817590
1-(3,4-diaminophenyl)ethane-1,2-diol
CID 91166316
1-[3-(2-fluoro-2-methylpropyl)phenyl]ethanamine
CID 84666435
3,5,5-trimethyl-1-(3-propylphenyl)hexan-1-ol
CID 115838115
1-[3-(2-amino-2-methylpropyl)phenyl]-1-methylurea
CID 117316808
3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol (CID 117299109) is 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol is CC(C)(N)Cc1cccc(C(O)CO)c1.
What is the InChIKey of 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol?
The InChIKey is SPXNUMJYYDIUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-12(2,13)7-9-4-3-5-10(6-9)11(15)8-14/h3-6,11,14-15H,7-8,13H2,1-2H3.
What are the key properties of 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol?
1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol has a molecular weight of 209.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-2-methylpropyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 117299109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).