ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine

C12H20N2 — CID 143712104

IUPACethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine
SMILESC=C.CCNC1=C(C)CC=C(C)C=N1
InChIInChI=1S/C10H16N2.C2H4/c1-4-11-10-9(3)6-5-8(2)7-12-10;1-2/h5,7,11H,4,6H2,1-3H3;1-2H2
InChIKeyWJLFMGXVVCFUTA-UHFFFAOYSA-N
MW192.31 g/mol
LogP3.05
Rot. Bonds2

About ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine

ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine (PubChem CID 143712104) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine.

Molecular Properties

Compound Nameethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine
PubChem CID143712104
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Nameethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine
SMILESC=C.CCNC1=C(C)CC=C(C)C=N1
InChIInChI=1S/C10H16N2.C2H4/c1-4-11-10-9(3)6-5-8(2)7-12-10;1-2/h5,7,11H,4,6H2,1-3H3;1-2H2
InChIKeyWJLFMGXVVCFUTA-UHFFFAOYSA-N
XLogP3.05
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine?
The IUPAC name of ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine (CID 143712104) is ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine.
What is the SMILES notation for ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine?
The canonical SMILES for ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine is C=C.CCNC1=C(C)CC=C(C)C=N1.
What is the InChIKey of ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine?
The InChIKey is WJLFMGXVVCFUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C2H4/c1-4-11-10-9(3)6-5-8(2)7-12-10;1-2/h5,7,11H,4,6H2,1-3H3;1-2H2.
What are the key properties of ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine?
ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine has a molecular weight of 192.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-ethyl-3,6-dimethyl-4H-azepin-2-amine is sourced from PubChem (CID 143712104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).