1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol

C14H20BrNO2 — CID 113466518

IUPAC1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
SMILESC=CCC(C)NCC(O)COc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-3-5-11(2)16-9-13(17)10-18-14-7-4-6-12(15)8-14/h3-4,6-8,11,13,16-17H,1,5,9-10H2,2H3
InChIKeyZGPNOUCHFKKFKZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.74
Rot. Bonds8

About 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol

1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol (PubChem CID 113466518) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
PubChem CID113466518
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
SMILESC=CCC(C)NCC(O)COc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-3-5-11(2)16-9-13(17)10-18-14-7-4-6-12(15)8-14/h3-4,6-8,11,13,16-17H,1,5,9-10H2,2H3
InChIKeyZGPNOUCHFKKFKZ-UHFFFAOYSA-N
XLogP2.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464656
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988
1-(3-bromophenoxy)-3-[[(1S)-1-(furan-2-yl)ethyl]amino]propan-2-ol
CID 81399740
1-(3-bromophenoxy)-3-(but-2-ynylamino)propan-2-ol
CID 113464617
1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054
1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
(2R)-1-(3-bromophenoxy)pentan-2-ol
CID 159297241
(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487722
1-(3-bromophenoxy)-3-(octylamino)propan-2-ol
CID 115567734
3-[[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]methyl]pentan-3-ol
CID 65111894

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol (CID 113466518) is 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol is C=CCC(C)NCC(O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
The InChIKey is ZGPNOUCHFKKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-5-11(2)16-9-13(17)10-18-14-7-4-6-12(15)8-14/h3-4,6-8,11,13,16-17H,1,5,9-10H2,2H3.
What are the key properties of 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol?
1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol has a molecular weight of 314.22 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol is sourced from PubChem (CID 113466518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).