1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen

C12H25N3 — CID 177023308

IUPAC1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen
SMILES[H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C.[H][H]
InChIInChI=1S/C12H23N3.H2/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3;/h9,14H,4-8,13H2,1-3H3;1H/b14-12+;
InChIKeySEPGNVUKVYIFFA-UNGNXWFZSA-N
MW211.35 g/mol
LogP2.24
Rot. Bonds3

About 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen

1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen (PubChem CID 177023308) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen
PubChem CID177023308
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen
SMILES[H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C.[H][H]
InChIInChI=1S/C12H23N3.H2/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3;/h9,14H,4-8,13H2,1-3H3;1H/b14-12+;
InChIKeySEPGNVUKVYIFFA-UNGNXWFZSA-N
XLogP2.24
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen?
The IUPAC name of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen (CID 177023308) is 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen.
What is the SMILES notation for 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen?
The canonical SMILES for 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen is [H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C.[H][H].
What is the InChIKey of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen?
The InChIKey is SEPGNVUKVYIFFA-UNGNXWFZSA-N. The full InChI is InChI=1S/C12H23N3.H2/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3;/h9,14H,4-8,13H2,1-3H3;1H/b14-12+;.
What are the key properties of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen?
1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen has a molecular weight of 211.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen is sourced from PubChem (CID 177023308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).