[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine

C16H25N3O — CID 80506165

IUPAC[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(CC2OCCc3ccccc32)C(CN)C1
InChIInChI=1S/C16H25N3O/c1-18-7-8-19(14(10-17)11-18)12-16-15-5-3-2-4-13(15)6-9-20-16/h2-5,14,16H,6-12,17H2,1H3
InChIKeyCFCPXULBDWAGLU-UHFFFAOYSA-N
MW275.40 g/mol
LogP0.88
Rot. Bonds3

About [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine

[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine (PubChem CID 80506165) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine
PubChem CID80506165
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(CC2OCCc3ccccc32)C(CN)C1
InChIInChI=1S/C16H25N3O/c1-18-7-8-19(14(10-17)11-18)12-16-15-5-3-2-4-13(15)6-9-20-16/h2-5,14,16H,6-12,17H2,1H3
InChIKeyCFCPXULBDWAGLU-UHFFFAOYSA-N
XLogP0.88
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidine
CID 80668981
(3S)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-amine
CID 115302560
2-(chloromethyl)-4-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methylmorpholine
CID 81209834
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylpiperidin-4-ol
CID 114502722
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-methyl-2-propylpiperazine
CID 64845482
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115889758
3-(bromomethyl)-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperidine
CID 80679410
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyrrolidin-3-yl]ethanol
CID 115648056
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)azetidin-3-yl]triazole
CID 121183845
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
CID 64857061

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine (CID 80506165) is [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine is CN1CCN(CC2OCCc3ccccc32)C(CN)C1.
What is the InChIKey of [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine?
The InChIKey is CFCPXULBDWAGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-18-7-8-19(14(10-17)11-18)12-16-15-5-3-2-4-13(15)6-9-20-16/h2-5,14,16H,6-12,17H2,1H3.
What are the key properties of [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine?
[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine has a molecular weight of 275.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80506165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).