3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol

C14H23NO2 — CID 62135214

IUPAC3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol
SMILESCc1cc(N(CCCO)C(C)C)ccc1CO
InChIInChI=1S/C14H23NO2/c1-11(2)15(7-4-8-16)14-6-5-13(10-17)12(3)9-14/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyIJMVILMCAXTWLP-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.08
Rot. Bonds6

About 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol

3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol (PubChem CID 62135214) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol
PubChem CID62135214
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol
SMILESCc1cc(N(CCCO)C(C)C)ccc1CO
InChIInChI=1S/C14H23NO2/c1-11(2)15(7-4-8-16)14-6-5-13(10-17)12(3)9-14/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyIJMVILMCAXTWLP-UHFFFAOYSA-N
XLogP2.08
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol?
The IUPAC name of 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol (CID 62135214) is 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol.
What is the SMILES notation for 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol?
The canonical SMILES for 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol is Cc1cc(N(CCCO)C(C)C)ccc1CO.
What is the InChIKey of 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol?
The InChIKey is IJMVILMCAXTWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(2)15(7-4-8-16)14-6-5-13(10-17)12(3)9-14/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol?
3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol has a molecular weight of 237.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol is sourced from PubChem (CID 62135214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).