N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C14H21NO — CID 62732239

IUPACN-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C)cc(C)cc21
InChIInChI=1S/C14H21NO/c1-4-15-14-9-16-6-5-12-11(3)7-10(2)8-13(12)14/h7-8,14-15H,4-6,9H2,1-3H3
InChIKeyLIQXSLWMUCRDIG-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.53
Rot. Bonds2

About N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62732239) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound NameN-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62732239
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C)cc(C)cc21
InChIInChI=1S/C14H21NO/c1-4-15-14-9-16-6-5-12-11(3)7-10(2)8-13(12)14/h7-8,14-15H,4-6,9H2,1-3H3
InChIKeyLIQXSLWMUCRDIG-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62732239) is N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CCNC1COCCc2c(C)cc(C)cc21.
What is the InChIKey of N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is LIQXSLWMUCRDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-15-14-9-16-6-5-12-11(3)7-10(2)8-13(12)14/h7-8,14-15H,4-6,9H2,1-3H3.
What are the key properties of N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 219.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62732239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).