1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol

C16H28N2O3 — CID 79380270

IUPAC1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
SMILESCCN(CC(O)COc1cccc(CN)c1)CC(C)(C)O
InChIInChI=1S/C16H28N2O3/c1-4-18(12-16(2,3)20)10-14(19)11-21-15-7-5-6-13(8-15)9-17/h5-8,14,19-20H,4,9-12,17H2,1-3H3
InChIKeyUHJHWNQJMHROHD-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.98
Rot. Bonds9

About 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol

1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol (PubChem CID 79380270) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
PubChem CID79380270
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
SMILESCCN(CC(O)COc1cccc(CN)c1)CC(C)(C)O
InChIInChI=1S/C16H28N2O3/c1-4-18(12-16(2,3)20)10-14(19)11-21-15-7-5-6-13(8-15)9-17/h5-8,14,19-20H,4,9-12,17H2,1-3H3
InChIKeyUHJHWNQJMHROHD-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-aminophenoxy)-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
CID 79385193
1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444597
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
1-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
1-[3-(aminomethyl)phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 43531526
1-[3-(aminomethyl)phenoxy]-3-[cyclohexyl(methyl)amino]propan-2-ol
CID 43253511
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590
1-[4-(aminomethyl)phenoxy]-3-[ethyl(2-methylbutyl)amino]propan-2-ol
CID 79481508
[3-(2-propylpentoxy)phenyl]methanamine
CID 58027597
1-(dibenzylamino)-3-(3-methylphenoxy)propan-2-ol
CID 2916434
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol (CID 79380270) is 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol is CCN(CC(O)COc1cccc(CN)c1)CC(C)(C)O.
What is the InChIKey of 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol?
The InChIKey is UHJHWNQJMHROHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-18(12-16(2,3)20)10-14(19)11-21-15-7-5-6-13(8-15)9-17/h5-8,14,19-20H,4,9-12,17H2,1-3H3.
What are the key properties of 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol?
1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol has a molecular weight of 296.41 g/mol, XLogP of 0.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79380270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).