3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol

C16H24BrNO2 — CID 114492228

IUPAC3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(Br)c(CNC2CC2)c1
InChIInChI=1S/C16H24BrNO2/c1-3-16(19,4-2)11-20-14-7-8-15(17)12(9-14)10-18-13-5-6-13/h7-9,13,18-19H,3-6,10-11H2,1-2H3
InChIKeyGXTBSCXSQYHENZ-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.63
Rot. Bonds8

About 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol

3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol (PubChem CID 114492228) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
PubChem CID114492228
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(Br)c(CNC2CC2)c1
InChIInChI=1S/C16H24BrNO2/c1-3-16(19,4-2)11-20-14-7-8-15(17)12(9-14)10-18-13-5-6-13/h7-9,13,18-19H,3-6,10-11H2,1-2H3
InChIKeyGXTBSCXSQYHENZ-UHFFFAOYSA-N
XLogP3.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N-[(2-bromo-5-pent-3-ynoxyphenyl)methyl]cyclopropanamine
CID 104805382
N-[[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 103177897
1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114492224
N-[(2,5-dibromophenyl)methyl]cyclobutanamine
CID 130682714
1-[2-[(cyclopropylamino)methyl]-4-methoxyphenoxy]-2-methylbutan-2-ol
CID 114491540
2-bromo-5-(2-ethyl-2-hydroxybutoxy)benzoic acid
CID 114494091
N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
N-[(2-bromo-5-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
CID 114619885
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
N-[[2-[(4-bromo-3-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83138177
N-[3-(4-bromo-3-fluorophenoxy)-2,2-dimethylpropyl]cyclopropanamine
CID 79626291

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol (CID 114492228) is 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol is CCC(O)(CC)COc1ccc(Br)c(CNC2CC2)c1.
What is the InChIKey of 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol?
The InChIKey is GXTBSCXSQYHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-16(19,4-2)11-20-14-7-8-15(17)12(9-14)10-18-13-5-6-13/h7-9,13,18-19H,3-6,10-11H2,1-2H3.
What are the key properties of 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol?
3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol has a molecular weight of 342.28 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-3-[(cyclopropylamino)methyl]phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114492228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).