N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine

C15H23N3 — CID 143423883

IUPACN-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine
SMILESC/C=C\C(=C/NC)C1=C(N(C)CC)CC=CN=C1
InChIInChI=1S/C15H23N3/c1-5-8-13(11-16-3)14-12-17-10-7-9-15(14)18(4)6-2/h5,7-8,10-12,16H,6,9H2,1-4H3/b8-5-,13-11+
InChIKeyBYMKIRPXFDZNGS-JXSKNCHLSA-N
MW245.37 g/mol
LogP2.86
Rot. Bonds5

About N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine

N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine (PubChem CID 143423883) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine
PubChem CID143423883
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC NameN-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine
SMILESC/C=C\C(=C/NC)C1=C(N(C)CC)CC=CN=C1
InChIInChI=1S/C15H23N3/c1-5-8-13(11-16-3)14-12-17-10-7-9-15(14)18(4)6-2/h5,7-8,10-12,16H,6,9H2,1-4H3/b8-5-,13-11+
InChIKeyBYMKIRPXFDZNGS-JXSKNCHLSA-N
XLogP2.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine?
The IUPAC name of N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine (CID 143423883) is N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine.
What is the SMILES notation for N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine?
The canonical SMILES for N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine is C/C=C\C(=C/NC)C1=C(N(C)CC)CC=CN=C1.
What is the InChIKey of N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine?
The InChIKey is BYMKIRPXFDZNGS-JXSKNCHLSA-N. The full InChI is InChI=1S/C15H23N3/c1-5-8-13(11-16-3)14-12-17-10-7-9-15(14)18(4)6-2/h5,7-8,10-12,16H,6,9H2,1-4H3/b8-5-,13-11+.
What are the key properties of N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine?
N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine has a molecular weight of 245.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-6-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]-4H-azepin-5-amine is sourced from PubChem (CID 143423883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).