2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride

C14H29ClN2 — CID 120900766

IUPAC2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
SMILESCCC1CCCCCN1CC1(C)CCNC1.Cl
InChIInChI=1S/C14H28N2.ClH/c1-3-13-7-5-4-6-10-16(13)12-14(2)8-9-15-11-14;/h13,15H,3-12H2,1-2H3;1H
InChIKeyKNSGBPUWWHVVJL-UHFFFAOYSA-N
MW260.85 g/mol
LogP3.06
Rot. Bonds3

About 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride

2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride (PubChem CID 120900766) has the molecular formula C14H29ClN2 and a molecular weight of 260.85 g/mol. Its IUPAC name is 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride.

Molecular Properties

Compound Name2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
PubChem CID120900766
Molecular FormulaC14H29ClN2
Molecular Weight260.85 g/mol
Exact Mass260.20
IUPAC Name2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride
SMILESCCC1CCCCCN1CC1(C)CCNC1.Cl
InChIInChI=1S/C14H28N2.ClH/c1-3-13-7-5-4-6-10-16(13)12-14(2)8-9-15-11-14;/h13,15H,3-12H2,1-2H3;1H
InChIKeyKNSGBPUWWHVVJL-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-1-[(3-methylpiperidin-3-yl)methyl]piperidine
CID 63132783
2-ethyl-1-[(4-methylpiperidin-4-yl)methyl]piperidine
CID 63122677
1-[(3-methylpyrrolidin-3-yl)methyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine;hydrochloride
CID 120899306
1-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]propan-2-ol;hydrochloride
CID 120900705
2-cyclopentyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899104
2-[1-[(3-methylpyrrolidin-3-yl)methyl]azepan-2-yl]-1-thiophen-2-ylethanol;hydrochloride
CID 120901659
2-[(4-fluorophenyl)methyl]-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899076
2-tert-butyl-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine;hydrochloride
CID 120899808
2-(2-methylbutan-2-yl)-1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidine
CID 120901374
1-[(3-methylpyrrolidin-3-yl)methyl]-2-pyridin-4-ylazepane
CID 120897267
1-[[1-(bromomethyl)cyclohexyl]methyl]-2-ethylazepane
CID 104691341
1-(4-fluorophenyl)-2-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]ethanol;hydrochloride
CID 120901750

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride?
The IUPAC name of 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride (CID 120900766) is 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride.
What is the SMILES notation for 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride?
The canonical SMILES for 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride is CCC1CCCCCN1CC1(C)CCNC1.Cl.
What is the InChIKey of 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride?
The InChIKey is KNSGBPUWWHVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2.ClH/c1-3-13-7-5-4-6-10-16(13)12-14(2)8-9-15-11-14;/h13,15H,3-12H2,1-2H3;1H.
What are the key properties of 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride?
2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride has a molecular weight of 260.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3-methylpyrrolidin-3-yl)methyl]azepane;hydrochloride is sourced from PubChem (CID 120900766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).