1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol

C17H23N3O2 — CID 3030927

IUPAC1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
SMILESNc1cccc(NCCNCC(O)COc2ccccc2)c1
InChIInChI=1S/C17H23N3O2/c18-14-5-4-6-15(11-14)20-10-9-19-12-16(21)13-22-17-7-2-1-3-8-17/h1-8,11,16,19-21H,9-10,12-13,18H2
InChIKeyWNEPZKKEVISJIM-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.71
Rot. Bonds9

About 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol

1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol (PubChem CID 3030927) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
PubChem CID3030927
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
SMILESNc1cccc(NCCNCC(O)COc2ccccc2)c1
InChIInChI=1S/C17H23N3O2/c18-14-5-4-6-15(11-14)20-10-9-19-12-16(21)13-22-17-7-2-1-3-8-17/h1-8,11,16,19-21H,9-10,12-13,18H2
InChIKeyWNEPZKKEVISJIM-UHFFFAOYSA-N
XLogP1.71
TPSA79.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
1-(3,5-difluoroanilino)-3-phenoxypropan-2-ol
CID 60901856
1-phenoxy-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 12818857
1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
(2R)-1-phenoxy-3-(2-phenylsulfanylethylamino)propan-2-ol
CID 10685878
3-[3-(3-aminopropylamino)phenoxy]propane-1,2-diol
CID 117097595
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol (CID 3030927) is 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol is Nc1cccc(NCCNCC(O)COc2ccccc2)c1.
What is the InChIKey of 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is WNEPZKKEVISJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-14-5-4-6-15(11-14)20-10-9-19-12-16(21)13-22-17-7-2-1-3-8-17/h1-8,11,16,19-21H,9-10,12-13,18H2.
What are the key properties of 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol?
1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 301.39 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 3030927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).