4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine

C15H28N2 — CID 146223087

IUPAC4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine
SMILESCCC1CCC(C2=CCCN(NC)CC2)CC1
InChIInChI=1S/C15H28N2/c1-3-13-6-8-15(9-7-13)14-5-4-11-17(16-2)12-10-14/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeyMHBSCXVMLHMXFL-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.36
Rot. Bonds3

About 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine

4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine (PubChem CID 146223087) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine.

Molecular Properties

Compound Name4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine
PubChem CID146223087
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine
SMILESCCC1CCC(C2=CCCN(NC)CC2)CC1
InChIInChI=1S/C15H28N2/c1-3-13-6-8-15(9-7-13)14-5-4-11-17(16-2)12-10-14/h5,13,15-16H,3-4,6-12H2,1-2H3
InChIKeyMHBSCXVMLHMXFL-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.36
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 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine?
The IUPAC name of 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine (CID 146223087) is 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine.
What is the SMILES notation for 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine?
The canonical SMILES for 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine is CCC1CCC(C2=CCCN(NC)CC2)CC1.
What is the InChIKey of 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine?
The InChIKey is MHBSCXVMLHMXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-3-13-6-8-15(9-7-13)14-5-4-11-17(16-2)12-10-14/h5,13,15-16H,3-4,6-12H2,1-2H3.
What are the key properties of 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine?
4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine has a molecular weight of 236.40 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclohexyl)-N-methyl-2,3,6,7-tetrahydroazepin-1-amine is sourced from PubChem (CID 146223087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).