(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine

C20H30N2 — CID 126763419

IUPAC(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
SMILESC=C/C(=C/C/C(=C/C)CC1=CC(C)N=CC=C1)C(N)CCC
InChIInChI=1S/C20H30N2/c1-5-9-20(21)19(7-3)12-11-17(6-2)15-18-10-8-13-22-16(4)14-18/h6-8,10,12-14,16,20H,3,5,9,11,15,21H2,1-2,4H3/b17-6-,19-12-
InChIKeyLEIGMEBDUVXABY-OLODZVITSA-N
MW298.47 g/mol
LogP4.91
Rot. Bonds8

About (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine

(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine (PubChem CID 126763419) has the molecular formula C20H30N2 and a molecular weight of 298.47 g/mol. Its IUPAC name is (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine.

Molecular Properties

Compound Name(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
PubChem CID126763419
Molecular FormulaC20H30N2
Molecular Weight298.47 g/mol
Exact Mass298.24
IUPAC Name(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine
SMILESC=C/C(=C/C/C(=C/C)CC1=CC(C)N=CC=C1)C(N)CCC
InChIInChI=1S/C20H30N2/c1-5-9-20(21)19(7-3)12-11-17(6-2)15-18-10-8-13-22-16(4)14-18/h6-8,10,12-14,16,20H,3,5,9,11,15,21H2,1-2,4H3/b17-6-,19-12-
InChIKeyLEIGMEBDUVXABY-OLODZVITSA-N
XLogP4.91
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine?
The IUPAC name of (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine (CID 126763419) is (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine.
What is the SMILES notation for (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine?
The canonical SMILES for (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine is C=C/C(=C/C/C(=C/C)CC1=CC(C)N=CC=C1)C(N)CCC.
What is the InChIKey of (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine?
The InChIKey is LEIGMEBDUVXABY-OLODZVITSA-N. The full InChI is InChI=1S/C20H30N2/c1-5-9-20(21)19(7-3)12-11-17(6-2)15-18-10-8-13-22-16(4)14-18/h6-8,10,12-14,16,20H,3,5,9,11,15,21H2,1-2,4H3/b17-6-,19-12-.
What are the key properties of (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine?
(5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine has a molecular weight of 298.47 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z)-5-ethenyl-8-[(2-methyl-2H-azepin-4-yl)methyl]deca-5,8-dien-4-amine is sourced from PubChem (CID 126763419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).