3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol

C17H28BrNO2 — CID 114491939

IUPAC3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
SMILESCCCNC(C)c1cc(Br)ccc1OCC(O)(CC)CC
InChIInChI=1S/C17H28BrNO2/c1-5-10-19-13(4)15-11-14(18)8-9-16(15)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3
InChIKeyGPLDEASFZCGTHH-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.44
Rot. Bonds9

About 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol

3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol (PubChem CID 114491939) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
PubChem CID114491939
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
SMILESCCCNC(C)c1cc(Br)ccc1OCC(O)(CC)CC
InChIInChI=1S/C17H28BrNO2/c1-5-10-19-13(4)15-11-14(18)8-9-16(15)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3
InChIKeyGPLDEASFZCGTHH-UHFFFAOYSA-N
XLogP4.44
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-fluoro-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114492212
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114492396
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
CID 115919506
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628918

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The IUPAC name of 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol (CID 114491939) is 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The canonical SMILES for 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol is CCCNC(C)c1cc(Br)ccc1OCC(O)(CC)CC.
What is the InChIKey of 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
The InChIKey is GPLDEASFZCGTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-5-10-19-13(4)15-11-14(18)8-9-16(15)21-12-17(20,6-2)7-3/h8-9,11,13,19-20H,5-7,10,12H2,1-4H3.
What are the key properties of 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol?
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol has a molecular weight of 358.32 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol is sourced from PubChem (CID 114491939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).