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

C19H23NO — CID 62273514

IUPAC7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C19H23NO/c1-2-20-18-9-6-12-21-19-11-10-16(14-17(18)19)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13H2,1H3
InChIKeyMQUKOJLIXVRXKL-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.10
Rot. Bonds4

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

7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 62273514) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID62273514
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C19H23NO/c1-2-20-18-9-6-12-21-19-11-10-16(14-17(18)19)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13H2,1H3
InChIKeyMQUKOJLIXVRXKL-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 62273514) is 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCNC1CCCOc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is MQUKOJLIXVRXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-2-20-18-9-6-12-21-19-11-10-16(14-17(18)19)13-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,18,20H,2,6,9,12-13H2,1H3.
What are the key properties of 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 281.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 62273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).