N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H21NO2 — CID 43512365

IUPACN-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCOc1cccc2c1OCCCC2NC1CC1
InChIInChI=1S/C15H21NO2/c1-2-17-14-7-3-5-12-13(16-11-8-9-11)6-4-10-18-15(12)14/h3,5,7,11,13,16H,2,4,6,8-10H2,1H3
InChIKeyDOZXBBGALLZXTI-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.05
Rot. Bonds4

About N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512365) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512365
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCOc1cccc2c1OCCCC2NC1CC1
InChIInChI=1S/C15H21NO2/c1-2-17-14-7-3-5-12-13(16-11-8-9-11)6-4-10-18-15(12)14/h3,5,7,11,13,16H,2,4,6,8-10H2,1H3
InChIKeyDOZXBBGALLZXTI-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512365) is N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCOc1cccc2c1OCCCC2NC1CC1.
What is the InChIKey of N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DOZXBBGALLZXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-17-14-7-3-5-12-13(16-11-8-9-11)6-4-10-18-15(12)14/h3,5,7,11,13,16H,2,4,6,8-10H2,1H3.
What are the key properties of N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 247.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).