1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane

C16H32N2O — CID 122139895

IUPAC1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane
SMILESCC(C)COCCN1CCCC(N2CCCC2)CC1
InChIInChI=1S/C16H32N2O/c1-15(2)14-19-13-12-17-8-5-6-16(7-11-17)18-9-3-4-10-18/h15-16H,3-14H2,1-2H3
InChIKeyYSAKHPGHTQMIIM-UHFFFAOYSA-N
MW268.44 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane

1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane (PubChem CID 122139895) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane
PubChem CID122139895
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane
SMILESCC(C)COCCN1CCCC(N2CCCC2)CC1
InChIInChI=1S/C16H32N2O/c1-15(2)14-19-13-12-17-8-5-6-16(7-11-17)18-9-3-4-10-18/h15-16H,3-14H2,1-2H3
InChIKeyYSAKHPGHTQMIIM-UHFFFAOYSA-N
XLogP2.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457766
1-[1-[2-(2-methylpropoxy)ethyl]pyrrolidin-3-yl]piperidin-4-amine
CID 106455092
4-(1-bromoethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106838360
1-[1-[2-(2-methylpropoxy)ethyl]piperidin-3-yl]ethanone
CID 106452872
(3S)-3-(methoxymethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 100627852
4-(2-bromoethoxy)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457800
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-piperidin-1-ylpiperidine
CID 56822093
4-chloro-3-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457882
N-[[1-[2-(2-methylpropoxy)ethyl]piperidin-4-yl]methyl]cyclopropanamine
CID 106453510
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]ethanamine
CID 106450826
1-(2-bromoethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 106457754
4-(4-piperidin-1-ylpiperidin-1-yl)butan-2-amine
CID 61215952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane (CID 122139895) is 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane is CC(C)COCCN1CCCC(N2CCCC2)CC1.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane?
The InChIKey is YSAKHPGHTQMIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-15(2)14-19-13-12-17-8-5-6-16(7-11-17)18-9-3-4-10-18/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane?
1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane has a molecular weight of 268.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane is sourced from PubChem (CID 122139895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).