9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H25NO — CID 43512504

IUPAC9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C(C)CC)cccc21
InChIInChI=1S/C16H25NO/c1-4-12(3)13-8-6-9-14-15(17-5-2)10-7-11-18-16(13)14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3
InChIKeyQOPHTUGDYRSHIO-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.02
Rot. Bonds4

About 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512504) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512504
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C(C)CC)cccc21
InChIInChI=1S/C16H25NO/c1-4-12(3)13-8-6-9-14-15(17-5-2)10-7-11-18-16(13)14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3
InChIKeyQOPHTUGDYRSHIO-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512504) is 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCNC1CCCOc2c(C(C)CC)cccc21.
What is the InChIKey of 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QOPHTUGDYRSHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-12(3)13-8-6-9-14-15(17-5-2)10-7-11-18-16(13)14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3.
What are the key properties of 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 247.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).