2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine

C16H25N3O — CID 79226330

IUPAC2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CC2COc3ccccc32)CC1
InChIInChI=1S/C16H25N3O/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13,17H2
InChIKeyLRPRLMMSXLUPQR-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.13
Rot. Bonds4

About 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine

2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine (PubChem CID 79226330) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine
PubChem CID79226330
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine
SMILESNCCN1CCCN(CC2COc3ccccc32)CC1
InChIInChI=1S/C16H25N3O/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13,17H2
InChIKeyLRPRLMMSXLUPQR-UHFFFAOYSA-N
XLogP1.13
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine (CID 79226330) is 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine is NCCN1CCCN(CC2COc3ccccc32)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine?
The InChIKey is LRPRLMMSXLUPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c17-6-9-18-7-3-8-19(11-10-18)12-14-13-20-16-5-2-1-4-15(14)16/h1-2,4-5,14H,3,6-13,17H2.
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine?
2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine has a molecular weight of 275.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,4-diazepan-1-yl]ethanamine is sourced from PubChem (CID 79226330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).