1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol

C23H29NO3 — CID 18683397

IUPAC1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
SMILESCC(C)(C)c1cc2ccc(CCNCC(O)COc3ccccc3)cc2o1
InChIInChI=1S/C23H29NO3/c1-23(2,3)22-14-18-10-9-17(13-21(18)27-22)11-12-24-15-19(25)16-26-20-7-5-4-6-8-20/h4-10,13-14,19,24-25H,11-12,15-16H2,1-3H3
InChIKeyWBYFVOLVOVNIRY-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.30
Rot. Bonds8

About 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol

1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol (PubChem CID 18683397) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
PubChem CID18683397
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol
SMILESCC(C)(C)c1cc2ccc(CCNCC(O)COc3ccccc3)cc2o1
InChIInChI=1S/C23H29NO3/c1-23(2,3)22-14-18-10-9-17(13-21(18)27-22)11-12-24-15-19(25)16-26-20-7-5-4-6-8-20/h4-10,13-14,19,24-25H,11-12,15-16H2,1-3H3
InChIKeyWBYFVOLVOVNIRY-UHFFFAOYSA-N
XLogP4.30
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
1-(1-benzofuran-2-yl)-3-[(2-hydroxy-3-phenoxypropyl)amino]propan-1-one
CID 110177515
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
(2R)-1-naphthalen-2-yloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2478160
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
methyl 5-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]-1-benzofuran-2-carboxylate
CID 67665235
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol (CID 18683397) is 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol is CC(C)(C)c1cc2ccc(CCNCC(O)COc3ccccc3)cc2o1.
What is the InChIKey of 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol?
The InChIKey is WBYFVOLVOVNIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-23(2,3)22-14-18-10-9-17(13-21(18)27-22)11-12-24-15-19(25)16-26-20-7-5-4-6-8-20/h4-10,13-14,19,24-25H,11-12,15-16H2,1-3H3.
What are the key properties of 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol?
1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol has a molecular weight of 367.49 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butyl-1-benzofuran-6-yl)ethylamino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 18683397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).