2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol

C15H26N2O — CID 79660939

IUPAC2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
SMILESCCN(Cc1cc(C)ccc1O)CC(C)(C)CN
InChIInChI=1S/C15H26N2O/c1-5-17(11-15(3,4)10-16)9-13-8-12(2)6-7-14(13)18/h6-8,18H,5,9-11,16H2,1-4H3
InChIKeyGXDPIKVHZUVDCY-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.51
Rot. Bonds6

About 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol

2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol (PubChem CID 79660939) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
PubChem CID79660939
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
SMILESCCN(Cc1cc(C)ccc1O)CC(C)(C)CN
InChIInChI=1S/C15H26N2O/c1-5-17(11-15(3,4)10-16)9-13-8-12(2)6-7-14(13)18/h6-8,18H,5,9-11,16H2,1-4H3
InChIKeyGXDPIKVHZUVDCY-UHFFFAOYSA-N
XLogP2.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol?
The IUPAC name of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol (CID 79660939) is 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol is CCN(Cc1cc(C)ccc1O)CC(C)(C)CN.
What is the InChIKey of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol?
The InChIKey is GXDPIKVHZUVDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-5-17(11-15(3,4)10-16)9-13-8-12(2)6-7-14(13)18/h6-8,18H,5,9-11,16H2,1-4H3.
What are the key properties of 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol?
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol has a molecular weight of 250.39 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol is sourced from PubChem (CID 79660939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).