4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol

C14H23NO2 — CID 65039272

IUPAC4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol
SMILESCCC(CC)(CC)NCc1ccc(O)cc1O
InChIInChI=1S/C14H23NO2/c1-4-14(5-2,6-3)15-10-11-7-8-12(16)9-13(11)17/h7-9,15-17H,4-6,10H2,1-3H3
InChIKeySTPRVVFCYBUNJQ-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.16
Rot. Bonds6

About 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol

4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol (PubChem CID 65039272) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol
PubChem CID65039272
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol
SMILESCCC(CC)(CC)NCc1ccc(O)cc1O
InChIInChI=1S/C14H23NO2/c1-4-14(5-2,6-3)15-10-11-7-8-12(16)9-13(11)17/h7-9,15-17H,4-6,10H2,1-3H3
InChIKeySTPRVVFCYBUNJQ-UHFFFAOYSA-N
XLogP3.16
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.16
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-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol (CID 65039272) is 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol is CCC(CC)(CC)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol?
The InChIKey is STPRVVFCYBUNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-14(5-2,6-3)15-10-11-7-8-12(16)9-13(11)17/h7-9,15-17H,4-6,10H2,1-3H3.
What are the key properties of 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol?
4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylpentan-3-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 65039272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).