(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine

C17H27N3 — CID 123498622

IUPAC(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine
SMILES[H]/N=C/C/C1=C/CCC(C)/C=N\C1=C1/CCCC(N)CC1
InChIInChI=1S/C17H27N3/c1-13-4-2-5-15(10-11-18)17(20-12-13)14-6-3-7-16(19)9-8-14/h5,11-13,16,18H,2-4,6-10,19H2,1H3/b15-5-,17-14+,18-11+,20-12-
InChIKeyJFILLYNWDNUZMH-UAHHLWJLSA-N
MW273.42 g/mol
LogP4.00
Rot. Bonds2

About (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine

(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine (PubChem CID 123498622) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine.

Molecular Properties

Compound Name(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine
PubChem CID123498622
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine
SMILES[H]/N=C/C/C1=C/CCC(C)/C=N\C1=C1/CCCC(N)CC1
InChIInChI=1S/C17H27N3/c1-13-4-2-5-15(10-11-18)17(20-12-13)14-6-3-7-16(19)9-8-14/h5,11-13,16,18H,2-4,6-10,19H2,1H3/b15-5-,17-14+,18-11+,20-12-
InChIKeyJFILLYNWDNUZMH-UAHHLWJLSA-N
XLogP4.00
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.00
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 (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine?
The IUPAC name of (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine (CID 123498622) is (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine.
What is the SMILES notation for (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine?
The canonical SMILES for (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine is [H]/N=C/C/C1=C/CCC(C)/C=N\C1=C1/CCCC(N)CC1.
What is the InChIKey of (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine?
The InChIKey is JFILLYNWDNUZMH-UAHHLWJLSA-N. The full InChI is InChI=1S/C17H27N3/c1-13-4-2-5-15(10-11-18)17(20-12-13)14-6-3-7-16(19)9-8-14/h5,11-13,16,18H,2-4,6-10,19H2,1H3/b15-5-,17-14+,18-11+,20-12-.
What are the key properties of (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine?
(4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(6Z)-7-(2-iminoethyl)-3-methyl-4,5-dihydro-3H-azocin-8-ylidene]cycloheptan-1-amine is sourced from PubChem (CID 123498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).