4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine

C16H25N3O — CID 83009870

IUPAC4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
SMILESCc1cccc2c1OCCCC2NN1CCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-13-5-3-6-14-15(7-4-12-20-16(13)14)17-19-10-8-18(2)9-11-19/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyYKJKTMKFQTXABJ-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.96
Rot. Bonds2

About 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine

4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine (PubChem CID 83009870) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine.

Molecular Properties

Compound Name4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
PubChem CID83009870
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
SMILESCc1cccc2c1OCCCC2NN1CCN(C)CC1
InChIInChI=1S/C16H25N3O/c1-13-5-3-6-14-15(7-4-12-20-16(13)14)17-19-10-8-18(2)9-11-19/h3,5-6,15,17H,4,7-12H2,1-2H3
InChIKeyYKJKTMKFQTXABJ-UHFFFAOYSA-N
XLogP1.96
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine?
The IUPAC name of 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine (CID 83009870) is 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine.
What is the SMILES notation for 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine?
The canonical SMILES for 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine is Cc1cccc2c1OCCCC2NN1CCN(C)CC1.
What is the InChIKey of 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine?
The InChIKey is YKJKTMKFQTXABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-5-3-6-14-15(7-4-12-20-16(13)14)17-19-10-8-18(2)9-11-19/h3,5-6,15,17H,4,7-12H2,1-2H3.
What are the key properties of 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine?
4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine has a molecular weight of 275.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine is sourced from PubChem (CID 83009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).