(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine

C15H28FN3 — CID 146329024

IUPAC(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine
SMILESC=C[C@H](CC/C=C/F)NC(=C)N[C@H](CC)NC(C)C
InChIInChI=1S/C15H28FN3/c1-6-14(10-8-9-11-16)18-13(5)19-15(7-2)17-12(3)4/h6,9,11-12,14-15,17-19H,1,5,7-8,10H2,2-4H3/b11-9+/t14-,15-/m1/s1
InChIKeyPXMDCUKUSWKBQH-IANUHJRKSA-N
MW269.41 g/mol
LogP3.19
Rot. Bonds11

About (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine

(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine (PubChem CID 146329024) has the molecular formula C15H28FN3 and a molecular weight of 269.41 g/mol. Its IUPAC name is (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine.

Molecular Properties

Compound Name(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine
PubChem CID146329024
Molecular FormulaC15H28FN3
Molecular Weight269.41 g/mol
Exact Mass269.23
IUPAC Name(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine
SMILESC=C[C@H](CC/C=C/F)NC(=C)N[C@H](CC)NC(C)C
InChIInChI=1S/C15H28FN3/c1-6-14(10-8-9-11-16)18-13(5)19-15(7-2)17-12(3)4/h6,9,11-12,14-15,17-19H,1,5,7-8,10H2,2-4H3/b11-9+/t14-,15-/m1/s1
InChIKeyPXMDCUKUSWKBQH-IANUHJRKSA-N
XLogP3.19
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine?
The IUPAC name of (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine (CID 146329024) is (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine.
What is the SMILES notation for (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine?
The canonical SMILES for (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine is C=C[C@H](CC/C=C/F)NC(=C)N[C@H](CC)NC(C)C.
What is the InChIKey of (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine?
The InChIKey is PXMDCUKUSWKBQH-IANUHJRKSA-N. The full InChI is InChI=1S/C15H28FN3/c1-6-14(10-8-9-11-16)18-13(5)19-15(7-2)17-12(3)4/h6,9,11-12,14-15,17-19H,1,5,7-8,10H2,2-4H3/b11-9+/t14-,15-/m1/s1.
What are the key properties of (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine?
(1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine has a molecular weight of 269.41 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-N'-[1-[[(3S,6E)-7-fluorohepta-1,6-dien-3-yl]amino]ethenyl]-1-N-propan-2-ylpropane-1,1-diamine is sourced from PubChem (CID 146329024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).