1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol

C20H27NO2 — CID 4994762

IUPAC1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
SMILESCC(C)(C)N(Cc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C20H27NO2/c1-20(2,3)21(14-17-10-6-4-7-11-17)15-18(22)16-23-19-12-8-5-9-13-19/h4-13,18,22H,14-16H2,1-3H3
InChIKeyVIIUUABOCQZSEG-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.73
Rot. Bonds7

About 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol

1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol (PubChem CID 4994762) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
PubChem CID4994762
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol
SMILESCC(C)(C)N(Cc1ccccc1)CC(O)COc1ccccc1
InChIInChI=1S/C20H27NO2/c1-20(2,3)21(14-17-10-6-4-7-11-17)15-18(22)16-23-19-12-8-5-9-13-19/h4-13,18,22H,14-16H2,1-3H3
InChIKeyVIIUUABOCQZSEG-UHFFFAOYSA-N
XLogP3.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-amino-2-(aminomethyl)phenoxy]-3-[benzyl(tert-butyl)amino]propan-2-ol
CID 57124165
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
1-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]ethyl-(2-hydroxy-3-phenoxypropyl)amino]-3-phenoxypropan-2-ol
CID 4019354
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
(2S)-1-(N-methylanilino)-3-phenoxypropan-2-ol
CID 10934135
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
1-[tert-butyl(thiophen-2-yl)amino]-3-phenoxypropan-2-ol
CID 70556927
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol (CID 4994762) is 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol is CC(C)(C)N(Cc1ccccc1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol?
The InChIKey is VIIUUABOCQZSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-20(2,3)21(14-17-10-6-4-7-11-17)15-18(22)16-23-19-12-8-5-9-13-19/h4-13,18,22H,14-16H2,1-3H3.
What are the key properties of 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol?
1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol has a molecular weight of 313.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(tert-butyl)amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 4994762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).