4-bromo-2-[(pentan-2-ylamino)methyl]phenol

C12H18BrNO — CID 103636959

IUPAC4-bromo-2-[(pentan-2-ylamino)methyl]phenol
SMILESCCCC(C)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO/c1-3-4-9(2)14-8-10-7-11(13)5-6-12(10)15/h5-7,9,14-15H,3-4,8H2,1-2H3
InChIKeyYURBTFBQDMKJDU-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.43
Rot. Bonds5

About 4-bromo-2-[(pentan-2-ylamino)methyl]phenol

4-bromo-2-[(pentan-2-ylamino)methyl]phenol (PubChem CID 103636959) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-bromo-2-[(pentan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(pentan-2-ylamino)methyl]phenol
PubChem CID103636959
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-bromo-2-[(pentan-2-ylamino)methyl]phenol
SMILESCCCC(C)NCc1cc(Br)ccc1O
InChIInChI=1S/C12H18BrNO/c1-3-4-9(2)14-8-10-7-11(13)5-6-12(10)15/h5-7,9,14-15H,3-4,8H2,1-2H3
InChIKeyYURBTFBQDMKJDU-UHFFFAOYSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.43
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

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CID 103953204
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CID 102222171
4-bromo-2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenol
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4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 107737675
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 107737718
4-bromo-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]phenol
CID 51981416
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979
4-bromo-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 113229716
4-bromo-2-[(hex-5-yn-3-ylamino)methyl]phenol
CID 115654872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(pentan-2-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(pentan-2-ylamino)methyl]phenol (CID 103636959) is 4-bromo-2-[(pentan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(pentan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(pentan-2-ylamino)methyl]phenol is CCCC(C)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(pentan-2-ylamino)methyl]phenol?
The InChIKey is YURBTFBQDMKJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-4-9(2)14-8-10-7-11(13)5-6-12(10)15/h5-7,9,14-15H,3-4,8H2,1-2H3.
What are the key properties of 4-bromo-2-[(pentan-2-ylamino)methyl]phenol?
4-bromo-2-[(pentan-2-ylamino)methyl]phenol has a molecular weight of 272.19 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(pentan-2-ylamino)methyl]phenol is sourced from PubChem (CID 103636959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).