3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine

C19H26FN3 — CID 174243501

IUPAC3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine
SMILESC=CCCC(C(=C)NC)N(C)/N=C(/C)c1cccc(F)c1C=C
InChIInChI=1S/C19H26FN3/c1-7-9-13-19(15(4)21-5)23(6)22-14(3)17-11-10-12-18(20)16(17)8-2/h7-8,10-12,19,21H,1-2,4,9,13H2,3,5-6H3/b22-14-
InChIKeyXFTXGVGSVXWOKE-HMAPJEAMSA-N
MW315.44 g/mol
LogP4.19
Rot. Bonds9

About 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine

3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine (PubChem CID 174243501) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine.

Molecular Properties

Compound Name3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine
PubChem CID174243501
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine
SMILESC=CCCC(C(=C)NC)N(C)/N=C(/C)c1cccc(F)c1C=C
InChIInChI=1S/C19H26FN3/c1-7-9-13-19(15(4)21-5)23(6)22-14(3)17-11-10-12-18(20)16(17)8-2/h7-8,10-12,19,21H,1-2,4,9,13H2,3,5-6H3/b22-14-
InChIKeyXFTXGVGSVXWOKE-HMAPJEAMSA-N
XLogP4.19
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine?
The IUPAC name of 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine (CID 174243501) is 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine.
What is the SMILES notation for 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine?
The canonical SMILES for 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine is C=CCCC(C(=C)NC)N(C)/N=C(/C)c1cccc(F)c1C=C.
What is the InChIKey of 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine?
The InChIKey is XFTXGVGSVXWOKE-HMAPJEAMSA-N. The full InChI is InChI=1S/C19H26FN3/c1-7-9-13-19(15(4)21-5)23(6)22-14(3)17-11-10-12-18(20)16(17)8-2/h7-8,10-12,19,21H,1-2,4,9,13H2,3,5-6H3/b22-14-.
What are the key properties of 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine?
3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine has a molecular weight of 315.44 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-1-(2-ethenyl-3-fluorophenyl)ethylideneamino]-2-N,3-N-dimethylhepta-1,6-diene-2,3-diamine is sourced from PubChem (CID 174243501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).