1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol

C14H29NO3 — CID 107407215

IUPAC1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
SMILESCCCCOCC(O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H29NO3/c1-3-4-10-18-12-13(16)11-15-8-5-6-14(2,17)7-9-15/h13,16-17H,3-12H2,1-2H3
InChIKeyCSLQQYMIUBFRJG-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.40
Rot. Bonds7

About 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol

1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol (PubChem CID 107407215) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
PubChem CID107407215
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
SMILESCCCCOCC(O)CN1CCCC(C)(O)CC1
InChIInChI=1S/C14H29NO3/c1-3-4-10-18-12-13(16)11-15-8-5-6-14(2,17)7-9-15/h13,16-17H,3-12H2,1-2H3
InChIKeyCSLQQYMIUBFRJG-UHFFFAOYSA-N
XLogP1.40
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.40
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-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
CID 107263200
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
CID 107407198
1-(4,4-dimethylazepan-1-yl)-3-methoxypropan-2-ol
CID 65282402
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
CID 107271874
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-butoxy-3-(2,8-diazaspiro[5.5]undecan-2-yl)propan-2-ol
CID 107264247
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
1-(2-hydroxybutyl)-4-methylpiperidin-4-ol
CID 80703400
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol (CID 107407215) is 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol is CCCCOCC(O)CN1CCCC(C)(O)CC1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol?
The InChIKey is CSLQQYMIUBFRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-3-4-10-18-12-13(16)11-15-8-5-6-14(2,17)7-9-15/h13,16-17H,3-12H2,1-2H3.
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol?
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol has a molecular weight of 259.39 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).