1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol

C12H25NO3 — CID 62382435

IUPAC1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COCC1CCOCC1
InChIInChI=1S/C12H25NO3/c1-2-5-13-8-12(14)10-16-9-11-3-6-15-7-4-11/h11-14H,2-10H2,1H3
InChIKeyTXGMYLVJAVMAMV-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.79
Rot. Bonds8

About 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol

1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol (PubChem CID 62382435) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
PubChem CID62382435
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COCC1CCOCC1
InChIInChI=1S/C12H25NO3/c1-2-5-13-8-12(14)10-16-9-11-3-6-15-7-4-11/h11-14H,2-10H2,1H3
InChIKeyTXGMYLVJAVMAMV-UHFFFAOYSA-N
XLogP0.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.79
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-(cyclohexylmethoxy)-3-(propylamino)propan-2-ol
CID 62382060
1-(oxan-4-ylmethoxy)butan-2-ol
CID 62383429
2-(oxan-4-ylmethoxy)-N-propylpropan-1-amine
CID 62484584
1-(cyclopropylmethoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633025
3-methoxy-2-(oxan-4-ylmethoxy)-N-propylpropan-1-amine
CID 103228633
4-(oxan-4-ylmethoxy)-3-(propylamino)butan-1-ol
CID 64900179
1-ethoxy-3-(propylamino)propan-2-ol
CID 15683481
1-(oxan-4-ylmethylamino)pentan-2-ol
CID 115685627
1-methoxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63930500
1-(cyclopropylmethoxy)-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 115518339
1-[2-(cyclopropylmethoxy)ethylamino]-3-(2-ethoxyethoxy)propan-2-ol
CID 114097862
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol (CID 62382435) is 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COCC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol?
The InChIKey is TXGMYLVJAVMAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-2-5-13-8-12(14)10-16-9-11-3-6-15-7-4-11/h11-14H,2-10H2,1H3.
What are the key properties of 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol?
1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol has a molecular weight of 231.34 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 62382435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).