7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine

C16H21N3 — CID 138711198

IUPAC7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
SMILESC=C/C=C(\C=C/C)NC1=NC(NC=C)=C(C)C=CC1
InChIInChI=1S/C16H21N3/c1-5-9-14(10-6-2)18-15-12-8-11-13(4)16(19-15)17-7-3/h5-11,17H,1,3,12H2,2,4H3,(H,18,19)/b10-6-,14-9+
InChIKeyHTRYXRBPXAEZCU-QGHFCHCFSA-N
MW255.36 g/mol
LogP3.55
Rot. Bonds5

About 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine

7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine (PubChem CID 138711198) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine.

Molecular Properties

Compound Name7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
PubChem CID138711198
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine
SMILESC=C/C=C(\C=C/C)NC1=NC(NC=C)=C(C)C=CC1
InChIInChI=1S/C16H21N3/c1-5-9-14(10-6-2)18-15-12-8-11-13(4)16(19-15)17-7-3/h5-11,17H,1,3,12H2,2,4H3,(H,18,19)/b10-6-,14-9+
InChIKeyHTRYXRBPXAEZCU-QGHFCHCFSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.55
H-Bond Donors ≤ 52
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 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine?
The IUPAC name of 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine (CID 138711198) is 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine.
What is the SMILES notation for 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine?
The canonical SMILES for 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine is C=C/C=C(\C=C/C)NC1=NC(NC=C)=C(C)C=CC1.
What is the InChIKey of 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine?
The InChIKey is HTRYXRBPXAEZCU-QGHFCHCFSA-N. The full InChI is InChI=1S/C16H21N3/c1-5-9-14(10-6-2)18-15-12-8-11-13(4)16(19-15)17-7-3/h5-11,17H,1,3,12H2,2,4H3,(H,18,19)/b10-6-,14-9+.
What are the key properties of 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine?
7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine has a molecular weight of 255.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-methyl-3H-azepine-2,7-diamine is sourced from PubChem (CID 138711198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).