[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

C15H21N3O2 — CID 80504960

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)CCO3)C(CN)C1
InChIInChI=1S/C15H21N3O2/c1-17-5-6-18(13(9-16)10-17)15(19)12-2-3-14-11(8-12)4-7-20-14/h2-3,8,13H,4-7,9-10,16H2,1H3
InChIKeyTXTBQUKASQIBTE-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.34
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (PubChem CID 80504960) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
PubChem CID80504960
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3c(c2)CCO3)C(CN)C1
InChIInChI=1S/C15H21N3O2/c1-17-5-6-18(13(9-16)10-17)15(19)12-2-3-14-11(8-12)4-7-20-14/h2-3,8,13H,4-7,9-10,16H2,1H3
InChIKeyTXTBQUKASQIBTE-UHFFFAOYSA-N
XLogP0.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 55218662
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
2,3-dihydro-1-benzofuran-5-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421056
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80506838
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1-benzofuran-5-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 46585627
[2-(2-chloroethyl)piperidin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 63394188
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]acetic acid
CID 78979831
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone (CID 80504960) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is CN1CCN(C(=O)c2ccc3c(c2)CCO3)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
The InChIKey is TXTBQUKASQIBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-17-5-6-18(13(9-16)10-17)15(19)12-2-3-14-11(8-12)4-7-20-14/h2-3,8,13H,4-7,9-10,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 80504960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).