(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine

C18H25FN2O — CID 88885052

IUPAC(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine
SMILESC/C=C\OC(C)NC(=C(\N)c1ccc(F)cc1)/C(C)=C/CC
InChIInChI=1S/C18H25FN2O/c1-5-7-13(3)18(21-14(4)22-12-6-2)17(20)15-8-10-16(19)11-9-15/h6-12,14,21H,5,20H2,1-4H3/b12-6-,13-7+,18-17-
InChIKeyMGKPROSHRMZNAU-XYXKRSMZSA-N
MW304.41 g/mol
LogP4.30
Rot. Bonds7

About (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine

(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine (PubChem CID 88885052) has the molecular formula C18H25FN2O and a molecular weight of 304.41 g/mol. Its IUPAC name is (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine
PubChem CID88885052
Molecular FormulaC18H25FN2O
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine
SMILESC/C=C\OC(C)NC(=C(\N)c1ccc(F)cc1)/C(C)=C/CC
InChIInChI=1S/C18H25FN2O/c1-5-7-13(3)18(21-14(4)22-12-6-2)17(20)15-8-10-16(19)11-9-15/h6-12,14,21H,5,20H2,1-4H3/b12-6-,13-7+,18-17-
InChIKeyMGKPROSHRMZNAU-XYXKRSMZSA-N
XLogP4.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine?
The IUPAC name of (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine (CID 88885052) is (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine.
What is the SMILES notation for (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine?
The canonical SMILES for (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine is C/C=C\OC(C)NC(=C(\N)c1ccc(F)cc1)/C(C)=C/CC.
What is the InChIKey of (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine?
The InChIKey is MGKPROSHRMZNAU-XYXKRSMZSA-N. The full InChI is InChI=1S/C18H25FN2O/c1-5-7-13(3)18(21-14(4)22-12-6-2)17(20)15-8-10-16(19)11-9-15/h6-12,14,21H,5,20H2,1-4H3/b12-6-,13-7+,18-17-.
What are the key properties of (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine?
(1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine has a molecular weight of 304.41 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(4-fluorophenyl)-3-methyl-2-N-[1-[(Z)-prop-1-enoxy]ethyl]hexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 88885052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).