2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine

C13H28N4 — CID 117004539

IUPAC2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCC(N2CCCNCC2)C1
InChIInChI=1S/C13H28N4/c1-15(2)10-11-16-8-4-13(12-16)17-7-3-5-14-6-9-17/h13-14H,3-12H2,1-2H3
InChIKeyACJFTBRSDOALAD-UHFFFAOYSA-N
MW240.39 g/mol
LogP-0.08
Rot. Bonds4

About 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine

2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine (PubChem CID 117004539) has the molecular formula C13H28N4 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine
PubChem CID117004539
Molecular FormulaC13H28N4
Molecular Weight240.39 g/mol
Exact Mass240.23
IUPAC Name2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCC(N2CCCNCC2)C1
InChIInChI=1S/C13H28N4/c1-15(2)10-11-16-8-4-13(12-16)17-7-3-5-14-6-9-17/h13-14H,3-12H2,1-2H3
InChIKeyACJFTBRSDOALAD-UHFFFAOYSA-N
XLogP-0.08
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]piperazine
CID 63169674
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N,N-dimethylpropan-1-amine
CID 115824853
2-[4-[2-(1,4-diazepan-1-yl)ethyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 62887962
1-[1-[(2-methylcyclohexyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968406
1-[1-(2,2-dimethoxyethyl)pyrrolidin-3-yl]piperazine
CID 112739446
2-(3,3-dimethyl-4-piperazin-1-ylpiperidin-1-yl)-N,N-dimethylethanamine
CID 117025050
1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
CID 117004540
1-(1-ethylpiperidin-3-yl)piperazine
CID 52992040
1-[1-(cyclopropylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968111
1-[(3S)-1-methylpyrrolidin-3-yl]piperazine
CID 94910735
1-piperidin-4-yl-1,4-diazepane
CID 53414008
1-[1-(azetidin-3-ylmethyl)pyrrolidin-3-yl]piperazine
CID 170022732

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine (CID 117004539) is 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCC(N2CCCNCC2)C1.
What is the InChIKey of 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine?
The InChIKey is ACJFTBRSDOALAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4/c1-15(2)10-11-16-8-4-13(12-16)17-7-3-5-14-6-9-17/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine?
2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine has a molecular weight of 240.39 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-diazepan-1-yl)pyrrolidin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 117004539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).