2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol

C15H25BrN2O — CID 79644858

IUPAC2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol
SMILESCCC(c1cc(Br)ccc1O)N(C)CC(C)(C)CN
InChIInChI=1S/C15H25BrN2O/c1-5-13(18(4)10-15(2,3)9-17)12-8-11(16)6-7-14(12)19/h6-8,13,19H,5,9-10,17H2,1-4H3
InChIKeyIUQMOZXGOXPGJF-UHFFFAOYSA-N
MW329.28 g/mol
LogP3.52
Rot. Bonds6

About 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol

2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol (PubChem CID 79644858) has the molecular formula C15H25BrN2O and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol.

Molecular Properties

Compound Name2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol
PubChem CID79644858
Molecular FormulaC15H25BrN2O
Molecular Weight329.28 g/mol
Exact Mass328.12
IUPAC Name2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol
SMILESCCC(c1cc(Br)ccc1O)N(C)CC(C)(C)CN
InChIInChI=1S/C15H25BrN2O/c1-5-13(18(4)10-15(2,3)9-17)12-8-11(16)6-7-14(12)19/h6-8,13,19H,5,9-10,17H2,1-4H3
InChIKeyIUQMOZXGOXPGJF-UHFFFAOYSA-N
XLogP3.52
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 53.52
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)-methylamino]propyl]-4-bromophenol?
The IUPAC name of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol (CID 79644858) is 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol.
What is the SMILES notation for 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol?
The canonical SMILES for 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol is CCC(c1cc(Br)ccc1O)N(C)CC(C)(C)CN.
What is the InChIKey of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol?
The InChIKey is IUQMOZXGOXPGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O/c1-5-13(18(4)10-15(2,3)9-17)12-8-11(16)6-7-14(12)19/h6-8,13,19H,5,9-10,17H2,1-4H3.
What are the key properties of 2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol?
2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol has a molecular weight of 329.28 g/mol, XLogP of 3.52, 6 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)-methylamino]propyl]-4-bromophenol is sourced from PubChem (CID 79644858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).