2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol

C16H28N2O2 — CID 107711458

IUPAC2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
SMILESCCCN(CC(C)(C)CN)C(C)c1c(O)cccc1O
InChIInChI=1S/C16H28N2O2/c1-5-9-18(11-16(3,4)10-17)12(2)15-13(19)7-6-8-14(15)20/h6-8,12,19-20H,5,9-11,17H2,1-4H3
InChIKeyBFWQSOMDDDLRLJ-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.86
Rot. Bonds7

About 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol

2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol (PubChem CID 107711458) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
PubChem CID107711458
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol
SMILESCCCN(CC(C)(C)CN)C(C)c1c(O)cccc1O
InChIInChI=1S/C16H28N2O2/c1-5-9-18(11-16(3,4)10-17)12(2)15-13(19)7-6-8-14(15)20/h6-8,12,19-20H,5,9-11,17H2,1-4H3
InChIKeyBFWQSOMDDDLRLJ-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol (CID 107711458) is 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol is CCCN(CC(C)(C)CN)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol?
The InChIKey is BFWQSOMDDDLRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-5-9-18(11-16(3,4)10-17)12(2)15-13(19)7-6-8-14(15)20/h6-8,12,19-20H,5,9-11,17H2,1-4H3.
What are the key properties of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol?
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol has a molecular weight of 280.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).