3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine

C16H18N2O2 — CID 63076938

IUPAC3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O2/c1-11-13(17)4-2-5-14(11)18-12-6-7-15-16(10-12)20-9-3-8-19-15/h2,4-7,10,18H,3,8-9,17H2,1H3
InChIKeyYEHVWLMAEKBOKE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.48
Rot. Bonds2

About 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine

3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine (PubChem CID 63076938) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
PubChem CID63076938
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O2/c1-11-13(17)4-2-5-14(11)18-12-6-7-15-16(10-12)20-9-3-8-19-15/h2,4-7,10,18H,3,8-9,17H2,1H3
InChIKeyYEHVWLMAEKBOKE-UHFFFAOYSA-N
XLogP3.48
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzene-1,2-diamine
CID 60782998
3-N-(3-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077124
1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-iodobenzene-1,4-diamine
CID 66094966
2-N-(3,4-dihydro-2H-chromen-6-yl)benzene-1,2-diamine
CID 115124297
3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
CID 55147179
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-3,4-diamine
CID 103077918
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxypyridine-2,3-diamine
CID 115320330
3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
2,6-dichloro-1-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzene-1,4-diamine
CID 106889855
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878074
3-N-(3-methoxyphenyl)-2-methylbenzene-1,3-diamine
CID 63077298

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine (CID 63076938) is 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine is Cc1c(N)cccc1Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine?
The InChIKey is YEHVWLMAEKBOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-13(17)4-2-5-14(11)18-12-6-7-15-16(10-12)20-9-3-8-19-15/h2,4-7,10,18H,3,8-9,17H2,1H3.
What are the key properties of 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine?
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine has a molecular weight of 270.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 63076938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).