N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C17H19NO3 — CID 60680266

IUPACN-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1ccc(OCCNc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H19NO3/c1-2-5-15(6-3-1)19-12-9-18-14-7-8-16-17(13-14)21-11-4-10-20-16/h1-3,5-8,13,18H,4,9-12H2
InChIKeySFHQDMVDEBJEKX-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.34
Rot. Bonds5

About N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 60680266) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID60680266
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESc1ccc(OCCNc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H19NO3/c1-2-5-15(6-3-1)19-12-9-18-14-7-8-16-17(13-14)21-11-4-10-20-16/h1-3,5-8,13,18H,4,9-12H2
InChIKeySFHQDMVDEBJEKX-UHFFFAOYSA-N
XLogP3.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylsulfonylethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111875536
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
4-N-(2-phenoxyethyl)benzene-1,2,4-triamine
CID 106750634
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline
CID 155087914
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
3-N,3-N-dimethyl-1-N-(2-phenoxyethyl)benzene-1,3-diamine
CID 115377712

Frequently Asked Questions

What is the IUPAC name of N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 60680266) is N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is c1ccc(OCCNc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is SFHQDMVDEBJEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-5-15(6-3-1)19-12-9-18-14-7-8-16-17(13-14)21-11-4-10-20-16/h1-3,5-8,13,18H,4,9-12H2.
What are the key properties of N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 285.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 60680266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).