1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine

C14H14N2O — CID 163198690

IUPAC1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine
SMILESNC1=CC(N)=C2C=Cc3ccccc3OC2C1
InChIInChI=1S/C14H14N2O/c15-10-7-12(16)11-6-5-9-3-1-2-4-13(9)17-14(11)8-10/h1-7,14H,8,15-16H2
InChIKeyPWPWMWYHUHKNDG-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.92
Rot. Bonds

About 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine

1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine (PubChem CID 163198690) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine.

Molecular Properties

Compound Name1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine
PubChem CID163198690
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine
SMILESNC1=CC(N)=C2C=Cc3ccccc3OC2C1
InChIInChI=1S/C14H14N2O/c15-10-7-12(16)11-6-5-9-3-1-2-4-13(9)17-14(11)8-10/h1-7,14H,8,15-16H2
InChIKeyPWPWMWYHUHKNDG-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine?
The IUPAC name of 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine (CID 163198690) is 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine.
What is the SMILES notation for 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine?
The canonical SMILES for 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine is NC1=CC(N)=C2C=Cc3ccccc3OC2C1.
What is the InChIKey of 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine?
The InChIKey is PWPWMWYHUHKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-10-7-12(16)11-6-5-9-3-1-2-4-13(9)17-14(11)8-10/h1-7,14H,8,15-16H2.
What are the key properties of 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine?
1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine has a molecular weight of 226.28 g/mol, XLogP of 1.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11a-dihydrobenzo[b][1]benzoxepine-2,4-diamine is sourced from PubChem (CID 163198690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).