2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride

C18H25ClN2O — CID 164614316

IUPAC2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride
SMILESCC(C)(C)c1ccc(O)c(CNc2ccc(CN)cc2)c1.Cl
InChIInChI=1S/C18H24N2O.ClH/c1-18(2,3)15-6-9-17(21)14(10-15)12-20-16-7-4-13(11-19)5-8-16;/h4-10,20-21H,11-12,19H2,1-3H3;1H
InChIKeyIVIIQXDMZTVTKQ-UHFFFAOYSA-N
MW320.86 g/mol
LogP4.18
Rot. Bonds4

About 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride

2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride (PubChem CID 164614316) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride
PubChem CID164614316
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride
SMILESCC(C)(C)c1ccc(O)c(CNc2ccc(CN)cc2)c1.Cl
InChIInChI=1S/C18H24N2O.ClH/c1-18(2,3)15-6-9-17(21)14(10-15)12-20-16-7-4-13(11-19)5-8-16;/h4-10,20-21H,11-12,19H2,1-3H3;1H
InChIKeyIVIIQXDMZTVTKQ-UHFFFAOYSA-N
XLogP4.18
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 54.18
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 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride?
The IUPAC name of 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride (CID 164614316) is 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride.
What is the SMILES notation for 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride?
The canonical SMILES for 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride is CC(C)(C)c1ccc(O)c(CNc2ccc(CN)cc2)c1.Cl.
What is the InChIKey of 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride?
The InChIKey is IVIIQXDMZTVTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O.ClH/c1-18(2,3)15-6-9-17(21)14(10-15)12-20-16-7-4-13(11-19)5-8-16;/h4-10,20-21H,11-12,19H2,1-3H3;1H.
What are the key properties of 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride?
2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride has a molecular weight of 320.86 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)anilino]methyl]-4-tert-butylphenol;hydrochloride is sourced from PubChem (CID 164614316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).