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

C17H26N2O — CID 43775843

IUPAC1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
SMILESCc1cccc2c1OCCCC2NC1CCN(C)CC1
InChIInChI=1S/C17H26N2O/c1-13-5-3-6-15-16(7-4-12-20-17(13)15)18-14-8-10-19(2)11-9-14/h3,5-6,14,16,18H,4,7-12H2,1-2H3
InChIKeyOBWYZSWRUXTJHI-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.89
Rot. Bonds2

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

1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine (PubChem CID 43775843) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
PubChem CID43775843
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
SMILESCc1cccc2c1OCCCC2NC1CCN(C)CC1
InChIInChI=1S/C17H26N2O/c1-13-5-3-6-15-16(7-4-12-20-17(13)15)18-14-8-10-19(2)11-9-14/h3,5-6,14,16,18H,4,7-12H2,1-2H3
InChIKeyOBWYZSWRUXTJHI-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine?
The IUPAC name of 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine (CID 43775843) is 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine?
The canonical SMILES for 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine is Cc1cccc2c1OCCCC2NC1CCN(C)CC1.
What is the InChIKey of 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine?
The InChIKey is OBWYZSWRUXTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-5-3-6-15-16(7-4-12-20-17(13)15)18-14-8-10-19(2)11-9-14/h3,5-6,14,16,18H,4,7-12H2,1-2H3.
What are the key properties of 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine?
1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine has a molecular weight of 274.41 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine is sourced from PubChem (CID 43775843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).