N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide

C13H19Cl2N3 — CID 134593186

IUPACN-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide
SMILESC/C(=N\CC1=CC=CC(C)C(Cl)=C1Cl)NCCN
InChIInChI=1S/C13H19Cl2N3/c1-9-4-3-5-11(13(15)12(9)14)8-18-10(2)17-7-6-16/h3-5,9H,6-8,16H2,1-2H3,(H,17,18)
InChIKeyVAYFZSRZCLYMRW-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.77
Rot. Bonds4

About N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide

N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide (PubChem CID 134593186) has the molecular formula C13H19Cl2N3 and a molecular weight of 288.22 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide
PubChem CID134593186
Molecular FormulaC13H19Cl2N3
Molecular Weight288.22 g/mol
Exact Mass287.10
IUPAC NameN-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide
SMILESC/C(=N\CC1=CC=CC(C)C(Cl)=C1Cl)NCCN
InChIInChI=1S/C13H19Cl2N3/c1-9-4-3-5-11(13(15)12(9)14)8-18-10(2)17-7-6-16/h3-5,9H,6-8,16H2,1-2H3,(H,17,18)
InChIKeyVAYFZSRZCLYMRW-UHFFFAOYSA-N
XLogP2.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide?
The IUPAC name of N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide (CID 134593186) is N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide.
What is the SMILES notation for N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide?
The canonical SMILES for N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide is C/C(=N\CC1=CC=CC(C)C(Cl)=C1Cl)NCCN.
What is the InChIKey of N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide?
The InChIKey is VAYFZSRZCLYMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-9-4-3-5-11(13(15)12(9)14)8-18-10(2)17-7-6-16/h3-5,9H,6-8,16H2,1-2H3,(H,17,18).
What are the key properties of N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide?
N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide has a molecular weight of 288.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[(6,7-dichloro-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]ethanimidamide is sourced from PubChem (CID 134593186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).