6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine

C18H29N3 — CID 90137041

IUPAC6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine
SMILESC=C(N)C1=CN=C(N)C(=C)C=C1C(CC)CC(CC)CC
InChIInChI=1S/C18H29N3/c1-6-14(7-2)10-15(8-3)16-9-12(4)18(20)21-11-17(16)13(5)19/h9,11,14-15H,4-8,10,19H2,1-3H3,(H2,20,21)
InChIKeyWSXLWITZVNMZID-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.05
Rot. Bonds7

About 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine

6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine (PubChem CID 90137041) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine.

Molecular Properties

Compound Name6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine
PubChem CID90137041
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine
SMILESC=C(N)C1=CN=C(N)C(=C)C=C1C(CC)CC(CC)CC
InChIInChI=1S/C18H29N3/c1-6-14(7-2)10-15(8-3)16-9-12(4)18(20)21-11-17(16)13(5)19/h9,11,14-15H,4-8,10,19H2,1-3H3,(H2,20,21)
InChIKeyWSXLWITZVNMZID-UHFFFAOYSA-N
XLogP4.05
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine?
The IUPAC name of 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine (CID 90137041) is 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine.
What is the SMILES notation for 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine?
The canonical SMILES for 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine is C=C(N)C1=CN=C(N)C(=C)C=C1C(CC)CC(CC)CC.
What is the InChIKey of 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine?
The InChIKey is WSXLWITZVNMZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-6-14(7-2)10-15(8-3)16-9-12(4)18(20)21-11-17(16)13(5)19/h9,11,14-15H,4-8,10,19H2,1-3H3,(H2,20,21).
What are the key properties of 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine?
6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine has a molecular weight of 287.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethenyl)-5-(5-ethylheptan-3-yl)-3-methylideneazepin-2-amine is sourced from PubChem (CID 90137041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).