2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol

C17H30N2O — CID 79660774

IUPAC2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol
SMILESCCCN(CC(C)(C)CN)C(C)c1cc(C)ccc1O
InChIInChI=1S/C17H30N2O/c1-6-9-19(12-17(4,5)11-18)14(3)15-10-13(2)7-8-16(15)20/h7-8,10,14,20H,6,9,11-12,18H2,1-5H3
InChIKeyZVOACUOOVNPCGU-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.46
Rot. Bonds7

About 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol

2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol (PubChem CID 79660774) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol
PubChem CID79660774
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol
SMILESCCCN(CC(C)(C)CN)C(C)c1cc(C)ccc1O
InChIInChI=1S/C17H30N2O/c1-6-9-19(12-17(4,5)11-18)14(3)15-10-13(2)7-8-16(15)20/h7-8,10,14,20H,6,9,11-12,18H2,1-5H3
InChIKeyZVOACUOOVNPCGU-UHFFFAOYSA-N
XLogP3.46
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.46
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-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol?
The IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol (CID 79660774) is 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol is CCCN(CC(C)(C)CN)C(C)c1cc(C)ccc1O.
What is the InChIKey of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol?
The InChIKey is ZVOACUOOVNPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-6-9-19(12-17(4,5)11-18)14(3)15-10-13(2)7-8-16(15)20/h7-8,10,14,20H,6,9,11-12,18H2,1-5H3.
What are the key properties of 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol?
2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol has a molecular weight of 278.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-amino-2,2-dimethylpropyl)-propylamino]ethyl]-4-methylphenol is sourced from PubChem (CID 79660774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).