7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H21NO — CID 62273339

IUPAC7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C18H21NO/c1-19-17-8-5-11-20-18-10-9-15(13-16(17)18)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,17,19H,5,8,11-12H2,1H3
InChIKeyDKQHDNVAMAKROR-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.71
Rot. Bonds3

About 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 62273339) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID62273339
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCNC1CCCOc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C18H21NO/c1-19-17-8-5-11-20-18-10-9-15(13-16(17)18)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,17,19H,5,8,11-12H2,1H3
InChIKeyDKQHDNVAMAKROR-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 62273339) is 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CNC1CCCOc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DKQHDNVAMAKROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-19-17-8-5-11-20-18-10-9-15(13-16(17)18)12-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,17,19H,5,8,11-12H2,1H3.
What are the key properties of 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 267.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 62273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).