ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine

C14H25N3 — CID 145198174

IUPACethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine
SMILESCC.CC1=CCC=C(CN2CCNCC2)C=N1
InChIInChI=1S/C12H19N3.C2H6/c1-11-3-2-4-12(9-14-11)10-15-7-5-13-6-8-15;1-2/h3-4,9,13H,2,5-8,10H2,1H3;1-2H3
InChIKeyFTJRYENLRTXICH-UHFFFAOYSA-N
MW235.38 g/mol
LogP2.22
Rot. Bonds2

About ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine

ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine (PubChem CID 145198174) has the molecular formula C14H25N3 and a molecular weight of 235.38 g/mol. Its IUPAC name is ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine.

Molecular Properties

Compound Nameethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine
PubChem CID145198174
Molecular FormulaC14H25N3
Molecular Weight235.38 g/mol
Exact Mass235.20
IUPAC Nameethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine
SMILESCC.CC1=CCC=C(CN2CCNCC2)C=N1
InChIInChI=1S/C12H19N3.C2H6/c1-11-3-2-4-12(9-14-11)10-15-7-5-13-6-8-15;1-2/h3-4,9,13H,2,5-8,10H2,1H3;1-2H3
InChIKeyFTJRYENLRTXICH-UHFFFAOYSA-N
XLogP2.22
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-N-[(Z)-2-(2-methylidenebutylideneamino)but-2-enyl]propane-1,2-diamine
CID 88061817
6-methyl-2-propan-2-yl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118489361
2,6-dimethyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118491784
2-ethyl-6-methyl-3a,7a-dihydro-1H-pyrrolo[3,2-b]pyridine
CID 118493377
(Z)-N-[(E)-1-(2-methylpiperazin-1-yl)prop-1-en-2-yl]pent-2-en-1-imine
CID 123800549
(E)-N-[(Z)-but-2-en-2-yl]-3-piperazin-1-ylpent-3-en-1-imine
CID 134406002
7-methyl-4-piperazin-1-yl-3H-azepine
CID 134406025
2-methyl-6-piperazin-1-yl-4H-azepine
CID 134406048
2-methyl-6-piperazin-1-yl-2H-azepine
CID 134406061
(2E,5E)-N-methyl-2-piperazin-1-ylhepta-2,5-dien-1-imine
CID 134406064
2-methyl-6-[(4-propylpiperazin-1-yl)methyl]-4H-azepine
CID 134406208
(Z)-2-(piperazin-1-ylmethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 134406286

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine?
The IUPAC name of ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine (CID 145198174) is ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine.
What is the SMILES notation for ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine?
The canonical SMILES for ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine is CC.CC1=CCC=C(CN2CCNCC2)C=N1.
What is the InChIKey of ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine?
The InChIKey is FTJRYENLRTXICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C2H6/c1-11-3-2-4-12(9-14-11)10-15-7-5-13-6-8-15;1-2/h3-4,9,13H,2,5-8,10H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine?
ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine has a molecular weight of 235.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-6-(piperazin-1-ylmethyl)-4H-azepine is sourced from PubChem (CID 145198174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).