4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol

C14H23NO2 — CID 177411598

IUPAC4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol
SMILESCC(C)CNC(c1ccc(O)cc1O)C(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)8-15-14(10(3)4)12-6-5-11(16)7-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3
InChIKeyWUWULGLTJZOIHJ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.04
Rot. Bonds5

About 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol

4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol (PubChem CID 177411598) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol
PubChem CID177411598
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol
SMILESCC(C)CNC(c1ccc(O)cc1O)C(C)C
InChIInChI=1S/C14H23NO2/c1-9(2)8-15-14(10(3)4)12-6-5-11(16)7-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3
InChIKeyWUWULGLTJZOIHJ-UHFFFAOYSA-N
XLogP3.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The IUPAC name of 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol (CID 177411598) is 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol.
What is the SMILES notation for 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The canonical SMILES for 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol is CC(C)CNC(c1ccc(O)cc1O)C(C)C.
What is the InChIKey of 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol?
The InChIKey is WUWULGLTJZOIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)8-15-14(10(3)4)12-6-5-11(16)7-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3.
What are the key properties of 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol?
4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-(2-methylpropylamino)propyl]benzene-1,3-diol is sourced from PubChem (CID 177411598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).