4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol

C16H24BrNO — CID 81386831

IUPAC4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)C1CCCC1)c1cc(Br)ccc1O
InChIInChI=1S/C16H24BrNO/c1-3-15(14-10-13(17)8-9-16(14)19)18-11(2)12-6-4-5-7-12/h8-12,15,18-19H,3-7H2,1-2H3/t11-,15?/m0/s1
InChIKeyDMBCCVCJHKRKEJ-VPHXOMNUSA-N
MW326.28 g/mol
LogP4.77
Rot. Bonds5

About 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol

4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol (PubChem CID 81386831) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
PubChem CID81386831
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)C1CCCC1)c1cc(Br)ccc1O
InChIInChI=1S/C16H24BrNO/c1-3-15(14-10-13(17)8-9-16(14)19)18-11(2)12-6-4-5-7-12/h8-12,15,18-19H,3-7H2,1-2H3/t11-,15?/m0/s1
InChIKeyDMBCCVCJHKRKEJ-VPHXOMNUSA-N
XLogP4.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
CID 113376022
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol
CID 113467135
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(cyclopentylamino)ethyl]phenol
CID 104581360
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
4-bromo-2-[cyclohexyl(hydroxy)methyl]phenol
CID 54143973
4-bromo-2-[1-[(3-ethyl-2-methylcyclopentyl)amino]propyl]phenol
CID 64920939
2-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]benzene-1,4-diol
CID 81394389
methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
CID 43689066
4-bromo-2-[1-[(3-hydroxycyclopentyl)methylamino]propyl]phenol
CID 103271351

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol (CID 81386831) is 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol is CCC(N[C@@H](C)C1CCCC1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol?
The InChIKey is DMBCCVCJHKRKEJ-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-15(14-10-13(17)8-9-16(14)19)18-11(2)12-6-4-5-7-12/h8-12,15,18-19H,3-7H2,1-2H3/t11-,15?/m0/s1.
What are the key properties of 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol?
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol has a molecular weight of 326.28 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol is sourced from PubChem (CID 81386831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).