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

C12H23N3 — CID 177023309

IUPAC1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine
SMILES[H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C
InChIInChI=1S/C12H23N3/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3/h9,14H,4-8,13H2,1-3H3/b14-12+
InChIKeyCFDACFOGRJWXAU-WYMLVPIESA-N
MW209.34 g/mol
LogP1.99
Rot. Bonds3

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

1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine (PubChem CID 177023309) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine.

Molecular Properties

Compound Name1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine
PubChem CID177023309
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine
SMILES[H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C
InChIInChI=1S/C12H23N3/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3/h9,14H,4-8,13H2,1-3H3/b14-12+
InChIKeyCFDACFOGRJWXAU-WYMLVPIESA-N
XLogP1.99
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,2,3,6-tetrahydropyridin-4-amine
CID 134172196
1-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-3-methylbutan-2-imine
CID 139539045
1,3,3-trimethyl-5-(N-methyl-C-propan-2-ylcarbonimidoyl)-2,6-dihydropyridin-4-amine
CID 146589714
4,6-Dimethyl-5-(1-methylpiperidin-4-yl)iminohept-3-en-3-amine
CID 173805589
1-Ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine;molecular hydrogen
CID 177023308
1-methyl-3,5,6,7,8,9-hexahydro-2H-cyclohepta[b]pyridin-4-imine
CID 171376061
1-(1,4-dimethyl-3,6-dihydro-2H-pyridin-5-yl)-2-methylbutan-1-imine
CID 176971546

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine?
The IUPAC name of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine (CID 177023309) is 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine.
What is the SMILES notation for 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine?
The canonical SMILES for 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine is [H]/N=C(/C1=C(N)CCN(CC)CC1)C(C)C.
What is the InChIKey of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine?
The InChIKey is CFDACFOGRJWXAU-WYMLVPIESA-N. The full InChI is InChI=1S/C12H23N3/c1-4-15-7-5-10(11(13)6-8-15)12(14)9(2)3/h9,14H,4-8,13H2,1-3H3/b14-12+.
What are the key properties of 1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine?
1-ethyl-5-(2-methylpropanimidoyl)-2,3,6,7-tetrahydroazepin-4-amine has a molecular weight of 209.34 g/mol, XLogP of 1.99, 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 is sourced from PubChem (CID 177023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).