4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol

C16H27BrN2O — CID 104924511

IUPAC4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
SMILESCCC(NCCCN(C)C(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C16H27BrN2O/c1-5-15(14-11-13(17)7-8-16(14)20)18-9-6-10-19(4)12(2)3/h7-8,11-12,15,18,20H,5-6,9-10H2,1-4H3
InChIKeyQTSIDPCIHOCESK-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.93
Rot. Bonds8

About 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol

4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol (PubChem CID 104924511) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
PubChem CID104924511
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Name4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol
SMILESCCC(NCCCN(C)C(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C16H27BrN2O/c1-5-15(14-11-13(17)7-8-16(14)20)18-9-6-10-19(4)12(2)3/h7-8,11-12,15,18,20H,5-6,9-10H2,1-4H3
InChIKeyQTSIDPCIHOCESK-UHFFFAOYSA-N
XLogP3.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 43190151
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ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
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N-[2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethyl]methanesulfonamide
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4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
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CID 104925237
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
4-methyl-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]phenol
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CID 43371909

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol (CID 104924511) is 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol is CCC(NCCCN(C)C(C)C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol?
The InChIKey is QTSIDPCIHOCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O/c1-5-15(14-11-13(17)7-8-16(14)20)18-9-6-10-19(4)12(2)3/h7-8,11-12,15,18,20H,5-6,9-10H2,1-4H3.
What are the key properties of 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol?
4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol has a molecular weight of 343.31 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[3-[methyl(propan-2-yl)amino]propylamino]propyl]phenol is sourced from PubChem (CID 104924511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).