2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile

C12H18N4 — CID 139325057

IUPAC2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile
SMILESCCNCCN(C)C1=NC=C(C#N)C=CC1
InChIInChI=1S/C12H18N4/c1-3-14-7-8-16(2)12-6-4-5-11(9-13)10-15-12/h4-5,10,14H,3,6-8H2,1-2H3
InChIKeyHHVDHWKZVKSVMD-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.29
Rot. Bonds4

About 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile

2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile (PubChem CID 139325057) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile.

Molecular Properties

Compound Name2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile
PubChem CID139325057
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile
SMILESCCNCCN(C)C1=NC=C(C#N)C=CC1
InChIInChI=1S/C12H18N4/c1-3-14-7-8-16(2)12-6-4-5-11(9-13)10-15-12/h4-5,10,14H,3,6-8H2,1-2H3
InChIKeyHHVDHWKZVKSVMD-UHFFFAOYSA-N
XLogP1.29
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile?
The IUPAC name of 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile (CID 139325057) is 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile.
What is the SMILES notation for 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile?
The canonical SMILES for 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile is CCNCCN(C)C1=NC=C(C#N)C=CC1.
What is the InChIKey of 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile?
The InChIKey is HHVDHWKZVKSVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-3-14-7-8-16(2)12-6-4-5-11(9-13)10-15-12/h4-5,10,14H,3,6-8H2,1-2H3.
What are the key properties of 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile?
2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)ethyl-methylamino]-3H-azepine-6-carbonitrile is sourced from PubChem (CID 139325057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).