2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine

C16H26N4O3 — CID 110181612

IUPAC2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine
SMILESC=CCOc1ccccc1OCC(O)CNCCCN=C(N)N
InChIInChI=1S/C16H26N4O3/c1-2-10-22-14-6-3-4-7-15(14)23-12-13(21)11-19-8-5-9-20-16(17)18/h2-4,6-7,13,19,21H,1,5,8-12H2,(H4,17,18,20)
InChIKeyBXTKLRWELBRENO-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.24
Rot. Bonds12

About 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine

2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine (PubChem CID 110181612) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine
PubChem CID110181612
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine
SMILESC=CCOc1ccccc1OCC(O)CNCCCN=C(N)N
InChIInChI=1S/C16H26N4O3/c1-2-10-22-14-6-3-4-7-15(14)23-12-13(21)11-19-8-5-9-20-16(17)18/h2-4,6-7,13,19,21H,1,5,8-12H2,(H4,17,18,20)
InChIKeyBXTKLRWELBRENO-UHFFFAOYSA-N
XLogP0.24
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
CID 57138530
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 54937821
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 155566405
1-(2-methoxyphenoxy)-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616905
1-(3-aminopropylamino)-3-naphthalen-1-yloxypropan-2-ol;hydrochloride
CID 90672311
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(3-benzhydryloxypropylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 110194017
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
6-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]hexan-1-ol
CID 107851621

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine (CID 110181612) is 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine is C=CCOc1ccccc1OCC(O)CNCCCN=C(N)N.
What is the InChIKey of 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine?
The InChIKey is BXTKLRWELBRENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-2-10-22-14-6-3-4-7-15(14)23-12-13(21)11-19-8-5-9-20-16(17)18/h2-4,6-7,13,19,21H,1,5,8-12H2,(H4,17,18,20).
What are the key properties of 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine?
2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine has a molecular weight of 322.41 g/mol, XLogP of 0.24, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-hydroxy-3-(2-prop-2-enoxyphenoxy)propyl]amino]propyl]guanidine is sourced from PubChem (CID 110181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).