1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol

C14H29NO4 — CID 107407198

IUPAC1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
SMILESCOCC(C)OCC(O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H29NO4/c1-12(10-18-3)19-11-13(16)9-15-7-4-5-14(2,17)6-8-15/h12-13,16-17H,4-11H2,1-3H3
InChIKeyDUUYTSHPYYFIKD-UHFFFAOYSA-N
MW275.39 g/mol
LogP0.64
Rot. Bonds7

About 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol

1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol (PubChem CID 107407198) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
PubChem CID107407198
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Name1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
SMILESCOCC(C)OCC(O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H29NO4/c1-12(10-18-3)19-11-13(16)9-15-7-4-5-14(2,17)6-8-15/h12-13,16-17H,4-11H2,1-3H3
InChIKeyDUUYTSHPYYFIKD-UHFFFAOYSA-N
XLogP0.64
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpiperidin-4-ol
CID 115826056
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990759
1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106991541
2-[4-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]piperazin-1-yl]propanenitrile
CID 106990694
1-(1-methoxypropan-2-yloxy)-3-(1-pyrrolidin-1-ylpropan-2-ylamino)propan-2-ol
CID 106989617
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
CID 107405290
1-(1-methoxypropan-2-yloxy)-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-2-ol
CID 106992102
4-methyl-1-(2-methylbutyl)azepan-4-ol
CID 107407764
1-(2-hydroxybutyl)-4-methylpiperidin-4-ol
CID 80703400
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
CID 107408973

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol (CID 107407198) is 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol is COCC(C)OCC(O)CN1CCCC(C)(O)CC1.
What is the InChIKey of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol?
The InChIKey is DUUYTSHPYYFIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-12(10-18-3)19-11-13(16)9-15-7-4-5-14(2,17)6-8-15/h12-13,16-17H,4-11H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol?
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol has a molecular weight of 275.39 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107407198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).