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

C18H21NO — CID 62738218

IUPACN-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C18H21NO/c1-2-19-18-13-20-11-10-15-8-9-16(12-17(15)18)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3
InChIKeyXFFBFQVXTNJBKH-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.58
Rot. Bonds3

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

N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62738218) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound NameN-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62738218
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC NameN-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C18H21NO/c1-2-19-18-13-20-11-10-15-8-9-16(12-17(15)18)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3
InChIKeyXFFBFQVXTNJBKH-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62738218) is N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CCNC1COCCc2ccc(-c3ccccc3)cc21.
What is the InChIKey of N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is XFFBFQVXTNJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-19-18-13-20-11-10-15-8-9-16(12-17(15)18)14-6-4-3-5-7-14/h3-9,12,18-19H,2,10-11,13H2,1H3.
What are the key properties of N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 267.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-phenyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62738218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).