3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol

C12H23NO2 — CID 111778236

IUPAC3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO2/c1-3-12(14,4-2)10-13-8-11-6-5-7-15-9-11/h6,13-14H,3-5,7-10H2,1-2H3
InChIKeyZTAOVFBDLRKWPK-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.47
Rot. Bonds6

About 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol

3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol (PubChem CID 111778236) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol
PubChem CID111778236
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO2/c1-3-12(14,4-2)10-13-8-11-6-5-7-15-9-11/h6,13-14H,3-5,7-10H2,1-2H3
InChIKeyZTAOVFBDLRKWPK-UHFFFAOYSA-N
XLogP1.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-10-ol
CID 71227877
1-(3,6-dihydro-2H-pyran-5-yl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991572
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-4-methylpentan-2-ol
CID 112353586
1-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 112353591
1-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclopentan-1-ol
CID 112353607
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-3-ethylpentan-2-ol
CID 112353617
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-3-methylpentan-2-ol
CID 112353626
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-3,3-dimethylbutan-2-ol
CID 112353628
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2-ethylbutan-1-ol
CID 112353639
2-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2-methylpentan-1-ol
CID 112353645
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2,5-dimethylhexan-2-ol
CID 112353683
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-4-methylpentan-3-ol
CID 112353708

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol (CID 111778236) is 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol is CCC(O)(CC)CNCC1=CCCOC1.
What is the InChIKey of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol?
The InChIKey is ZTAOVFBDLRKWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-12(14,4-2)10-13-8-11-6-5-7-15-9-11/h6,13-14H,3-5,7-10H2,1-2H3.
What are the key properties of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol?
3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol has a molecular weight of 213.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]pentan-3-ol is sourced from PubChem (CID 111778236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).