1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol

C17H29NO3 — CID 107230499

IUPAC1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCc1cccc(CO)c1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-9-21-14-17(20)12-18-11-15-7-6-8-16(10-15)13-19/h6-8,10,17-20H,2-5,9,11-14H2,1H3
InChIKeySGZDWXJDMCTREK-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.23
Rot. Bonds12

About 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol

1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol (PubChem CID 107230499) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
PubChem CID107230499
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
SMILESCCCCCCOCC(O)CNCc1cccc(CO)c1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-9-21-14-17(20)12-18-11-15-7-6-8-16(10-15)13-19/h6-8,10,17-20H,2-5,9,11-14H2,1H3
InChIKeySGZDWXJDMCTREK-UHFFFAOYSA-N
XLogP2.23
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
1-butoxy-3-[(3-chlorophenyl)methylamino]propan-2-ol
CID 107262771
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
1-hexoxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62314096
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-[[4-(aminomethyl)phenyl]methylamino]-3-butoxypropan-2-ol
CID 101292365
3-[[3-(hydroxymethyl)phenyl]methylamino]propane-1,2-diol
CID 107230520
1-hexoxy-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60633804
1-hexoxy-3-[(6-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 62990978
2-methyl-N-[[3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62451172
1-hexoxy-3-(pyridazin-3-ylmethylamino)propan-2-ol
CID 106895709
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol (CID 107230499) is 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol is CCCCCCOCC(O)CNCc1cccc(CO)c1.
What is the InChIKey of 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol?
The InChIKey is SGZDWXJDMCTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-4-5-9-21-14-17(20)12-18-11-15-7-6-8-16(10-15)13-19/h6-8,10,17-20H,2-5,9,11-14H2,1H3.
What are the key properties of 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol?
1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 107230499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).