3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol

C16H32N2O — CID 117237668

IUPAC3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
SMILESCC(C)N1CCC(C(CO)CN2CCCCCC2)C1
InChIInChI=1S/C16H32N2O/c1-14(2)18-10-7-15(12-18)16(13-19)11-17-8-5-3-4-6-9-17/h14-16,19H,3-13H2,1-2H3
InChIKeyGBHUXLQGPHSHMA-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.20
Rot. Bonds5

About 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol

3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol (PubChem CID 117237668) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
PubChem CID117237668
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
SMILESCC(C)N1CCC(C(CO)CN2CCCCCC2)C1
InChIInChI=1S/C16H32N2O/c1-14(2)18-10-7-15(12-18)16(13-19)11-17-8-5-3-4-6-9-17/h14-16,19H,3-13H2,1-2H3
InChIKeyGBHUXLQGPHSHMA-UHFFFAOYSA-N
XLogP2.20
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-amine
CID 117237666
2-(1-ethylpyrrolidin-3-yl)-3-piperidin-1-ylpropan-1-ol
CID 117237653
3-amino-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
CID 117237622
3-methylsulfanyl-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol
CID 117238037
2-(1-propan-2-ylpiperidin-4-yl)-3-pyrrolidin-1-ylpropan-1-amine
CID 117239088
2-(1-propan-2-ylpiperidin-4-yl)propane-1,3-diol
CID 117239485
3-piperidin-1-yl-2-(thian-4-yl)propan-1-ol
CID 117239096
2-(azepan-1-yl)-1-(1-propan-2-ylpiperidin-4-yl)ethanamine
CID 117238624
2-(1-propan-2-ylpyrrolidin-3-yl)propane-1,3-diamine
CID 117237616
1-(1-propan-2-ylpiperidin-4-yl)ethane-1,2-diol
CID 117238997
ethane;1-(1-propan-2-ylpyrrolidin-3-yl)ethanol
CID 176573515
2-piperazin-1-yl-1-(1-propan-2-ylpyrrolidin-3-yl)ethanamine
CID 117237209

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol (CID 117237668) is 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol is CC(C)N1CCC(C(CO)CN2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol?
The InChIKey is GBHUXLQGPHSHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-14(2)18-10-7-15(12-18)16(13-19)11-17-8-5-3-4-6-9-17/h14-16,19H,3-13H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol?
3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol has a molecular weight of 268.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-(1-propan-2-ylpyrrolidin-3-yl)propan-1-ol is sourced from PubChem (CID 117237668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).