ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole

C16H27N3 — CID 166485971

IUPACethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
SMILESCC.CN1CCN(Cc2cccc3c2CNC3)CC1
InChIInChI=1S/C14H21N3.C2H6/c1-16-5-7-17(8-6-16)11-13-4-2-3-12-9-15-10-14(12)13;1-2/h2-4,15H,5-11H2,1H3;1-2H3
InChIKeyYCFFYADQPGCJOK-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.06
Rot. Bonds2

About ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole

ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole (PubChem CID 166485971) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Nameethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
PubChem CID166485971
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Nameethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
SMILESCC.CN1CCN(Cc2cccc3c2CNC3)CC1
InChIInChI=1S/C14H21N3.C2H6/c1-16-5-7-17(8-6-16)11-13-4-2-3-12-9-15-10-14(12)13;1-2/h2-4,15H,5-11H2,1H3;1-2H3
InChIKeyYCFFYADQPGCJOK-UHFFFAOYSA-N
XLogP2.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20825799
8-(azepan-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104102
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557395
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
4-(methylsulfonylmethyl)-2,3-dihydro-1H-isoindole
CID 115104525
3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-7-amine
CID 117181811
5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557579
7-[(4-methyl-1,4-diazepan-1-yl)methyl]-2,3-dihydro-1H-indole
CID 113277962
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyrrolidin-3-amine
CID 104557518
1-[(8-bromonaphthalen-1-yl)methyl]-4-methylpiperazine
CID 171934677
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059
4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]morpholine
CID 167847529

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole (CID 166485971) is ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole is CC.CN1CCN(Cc2cccc3c2CNC3)CC1.
What is the InChIKey of ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The InChIKey is YCFFYADQPGCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3.C2H6/c1-16-5-7-17(8-6-16)11-13-4-2-3-12-9-15-10-14(12)13;1-2/h2-4,15H,5-11H2,1H3;1-2H3.
What are the key properties of ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole?
ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole has a molecular weight of 261.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 166485971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).