5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine

C14H14N2O — CID 68966932

IUPAC5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine
SMILESNc1ccc2c(c1)CCc1cc(N)ccc1O2
InChIInChI=1S/C14H14N2O/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h3-8H,1-2,15-16H2
InChIKeyWUSMVJBIMKLISO-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.74
Rot. Bonds

About 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine

5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine (PubChem CID 68966932) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine
PubChem CID68966932
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine
SMILESNc1ccc2c(c1)CCc1cc(N)ccc1O2
InChIInChI=1S/C14H14N2O/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h3-8H,1-2,15-16H2
InChIKeyWUSMVJBIMKLISO-UHFFFAOYSA-N
XLogP2.74
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
CID 91844882
2,2-difluoro-3,4-dihydrochromen-6-amine
CID 105441454
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tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-10-yne-6,15-diamine
CID 102170030
2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
CID 117046595
2,2-dimethylpropane;ethane;(2R)-2-methyl-3,4-dihydro-2H-chromen-6-amine
CID 142100009
2-(3-aminobutyl)-3,4-dihydro-2H-chromen-6-amine
CID 163794602
2-N-(3,4-dihydro-2H-chromen-2-yl)-3,4-dihydro-2H-chromene-2,6-diamine
CID 57170099
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CID 117046590

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine?
The IUPAC name of 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine (CID 68966932) is 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine.
What is the SMILES notation for 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine?
The canonical SMILES for 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine is Nc1ccc2c(c1)CCc1cc(N)ccc1O2.
What is the InChIKey of 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine?
The InChIKey is WUSMVJBIMKLISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h3-8H,1-2,15-16H2.
What are the key properties of 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine?
5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine has a molecular weight of 226.28 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1]benzoxepine-3,8-diamine is sourced from PubChem (CID 68966932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).