1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol

C17H29NO3 — CID 43531590

IUPAC1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)COc1cccc(CN)c1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-6-10-20-13-16(19)14-21-17-9-7-8-15(11-17)12-18/h7-9,11,16,19H,2-6,10,12-14,18H2,1H3
InChIKeyIREUSIIVGNFFLY-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.87
Rot. Bonds12

About 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol

1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol (PubChem CID 43531590) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
PubChem CID43531590
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)COc1cccc(CN)c1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-6-10-20-13-16(19)14-21-17-9-7-8-15(11-17)12-18/h7-9,11,16,19H,2-6,10,12-14,18H2,1H3
InChIKeyIREUSIIVGNFFLY-UHFFFAOYSA-N
XLogP2.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.87
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

1-[3-(aminomethyl)phenoxy]-3-butoxypropan-2-ol
CID 43531638
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
CID 122523102
1-[3-(aminomethyl)phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 43531526
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
1-butoxy-3-[3-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 107263420
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-[3-(aminomethyl)phenoxy]-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444597
5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
CID 59445639
1-[4-(aminomethyl)phenoxy]-3-(2-propoxyethoxy)propan-2-ol
CID 63685060

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol?
The IUPAC name of 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol (CID 43531590) is 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol.
What is the SMILES notation for 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol?
The canonical SMILES for 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol is CCCCCCCOCC(O)COc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol?
The InChIKey is IREUSIIVGNFFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-4-5-6-10-20-13-16(19)14-21-17-9-7-8-15(11-17)12-18/h7-9,11,16,19H,2-6,10,12-14,18H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol?
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 2.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol is sourced from PubChem (CID 43531590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).