1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol

C16H28N2O3 — CID 61444597

IUPAC1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
SMILESCCCCN(CCO)CC(O)COc1cccc(CN)c1
InChIInChI=1S/C16H28N2O3/c1-2-3-7-18(8-9-19)12-15(20)13-21-16-6-4-5-14(10-16)11-17/h4-6,10,15,19-20H,2-3,7-9,11-13,17H2,1H3
InChIKeyHELMOMOHSPEQHR-UHFFFAOYSA-N
MW296.41 g/mol
LogP0.98
Rot. Bonds11

About 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol

1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 61444597) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
PubChem CID61444597
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
SMILESCCCCN(CCO)CC(O)COc1cccc(CN)c1
InChIInChI=1S/C16H28N2O3/c1-2-3-7-18(8-9-19)12-15(20)13-21-16-6-4-5-14(10-16)11-17/h4-6,10,15,19-20H,2-3,7-9,11-13,17H2,1H3
InChIKeyHELMOMOHSPEQHR-UHFFFAOYSA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
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-[4-(aminomethyl)phenoxy]-3-[butyl(ethyl)amino]propan-2-ol
CID 43253651
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
CID 79380270
1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
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
(2R)-1-(4-bromophenoxy)-3-(dibutylamino)propan-2-ol
CID 2520136
[3-(2-propylpentoxy)phenyl]methanamine
CID 58027597

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol (CID 61444597) is 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol is CCCCN(CCO)CC(O)COc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is HELMOMOHSPEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-3-7-18(8-9-19)12-15(20)13-21-16-6-4-5-14(10-16)11-17/h4-6,10,15,19-20H,2-3,7-9,11-13,17H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol?
1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 296.41 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 61444597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).