7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen

C15H28N2 — CID 142302262

IUPAC7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen
SMILESC/C=C/CC1=NC(NC)=C(CC)CC=C1.CC.[H][H]
InChIInChI=1S/C13H20N2.C2H6.H2/c1-4-6-9-12-10-7-8-11(5-2)13(14-3)15-12;1-2;/h4,6-7,10,14H,5,8-9H2,1-3H3;1-2H3;1H/b6-4+;;
InChIKeyNXONBNPRBXXBAK-SLNOCBGISA-N
MW236.40 g/mol
LogP4.47
Rot. Bonds4

About 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen

7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen (PubChem CID 142302262) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen
PubChem CID142302262
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen
SMILESC/C=C/CC1=NC(NC)=C(CC)CC=C1.CC.[H][H]
InChIInChI=1S/C13H20N2.C2H6.H2/c1-4-6-9-12-10-7-8-11(5-2)13(14-3)15-12;1-2;/h4,6-7,10,14H,5,8-9H2,1-3H3;1-2H3;1H/b6-4+;;
InChIKeyNXONBNPRBXXBAK-SLNOCBGISA-N
XLogP4.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.47
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 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen?
The IUPAC name of 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen (CID 142302262) is 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen.
What is the SMILES notation for 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen?
The canonical SMILES for 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen is C/C=C/CC1=NC(NC)=C(CC)CC=C1.CC.[H][H].
What is the InChIKey of 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen?
The InChIKey is NXONBNPRBXXBAK-SLNOCBGISA-N. The full InChI is InChI=1S/C13H20N2.C2H6.H2/c1-4-6-9-12-10-7-8-11(5-2)13(14-3)15-12;1-2;/h4,6-7,10,14H,5,8-9H2,1-3H3;1-2H3;1H/b6-4+;;.
What are the key properties of 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen?
7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen has a molecular weight of 236.40 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-3-ethyl-N-methyl-4H-azepin-2-amine;ethane;molecular hydrogen is sourced from PubChem (CID 142302262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).