4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol

C14H22BrNO2 — CID 113376022

IUPAC4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
SMILESCCC(NC(C)CC(C)O)c1cc(Br)ccc1O
InChIInChI=1S/C14H22BrNO2/c1-4-13(16-9(2)7-10(3)17)12-8-11(15)5-6-14(12)18/h5-6,8-10,13,16-18H,4,7H2,1-3H3
InChIKeySJROXWXYSKCPAT-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.35
Rot. Bonds6

About 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol

4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol (PubChem CID 113376022) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
PubChem CID113376022
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol
SMILESCCC(NC(C)CC(C)O)c1cc(Br)ccc1O
InChIInChI=1S/C14H22BrNO2/c1-4-13(16-9(2)7-10(3)17)12-8-11(15)5-6-14(12)18/h5-6,8-10,13,16-18H,4,7H2,1-3H3
InChIKeySJROXWXYSKCPAT-UHFFFAOYSA-N
XLogP3.35
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
4-bromo-2-[1-[[(1S)-1-cyclopentylethyl]amino]propyl]phenol
CID 81386831
methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
CID 43689066
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
CID 79090589
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol (CID 113376022) is 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol is CCC(NC(C)CC(C)O)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol?
The InChIKey is SJROXWXYSKCPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-13(16-9(2)7-10(3)17)12-8-11(15)5-6-14(12)18/h5-6,8-10,13,16-18H,4,7H2,1-3H3.
What are the key properties of 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol?
4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol has a molecular weight of 316.24 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(4-hydroxypentan-2-ylamino)propyl]phenol is sourced from PubChem (CID 113376022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).