1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol

C14H28FN3O — CID 155072689

IUPAC1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol
SMILESC=C(CC)/C(=C\CF)NCCCCNCC(O)CN
InChIInChI=1S/C14H28FN3O/c1-3-12(2)14(6-7-15)18-9-5-4-8-17-11-13(19)10-16/h6,13,17-19H,2-5,7-11,16H2,1H3/b14-6+
InChIKeyPSEUAAQGNWKFTG-MKMNVTDBSA-N
MW273.40 g/mol
LogP1.09
Rot. Bonds12

About 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol

1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol (PubChem CID 155072689) has the molecular formula C14H28FN3O and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol
PubChem CID155072689
Molecular FormulaC14H28FN3O
Molecular Weight273.40 g/mol
Exact Mass273.22
IUPAC Name1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol
SMILESC=C(CC)/C(=C\CF)NCCCCNCC(O)CN
InChIInChI=1S/C14H28FN3O/c1-3-12(2)14(6-7-15)18-9-5-4-8-17-11-13(19)10-16/h6,13,17-19H,2-5,7-11,16H2,1H3/b14-6+
InChIKeyPSEUAAQGNWKFTG-MKMNVTDBSA-N
XLogP1.09
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol (CID 155072689) is 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol is C=C(CC)/C(=C\CF)NCCCCNCC(O)CN.
What is the InChIKey of 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol?
The InChIKey is PSEUAAQGNWKFTG-MKMNVTDBSA-N. The full InChI is InChI=1S/C14H28FN3O/c1-3-12(2)14(6-7-15)18-9-5-4-8-17-11-13(19)10-16/h6,13,17-19H,2-5,7-11,16H2,1H3/b14-6+.
What are the key properties of 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol?
1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol has a molecular weight of 273.40 g/mol, XLogP of 1.09, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[[(E)-1-fluoro-4-methylidenehex-2-en-3-yl]amino]butylamino]propan-2-ol is sourced from PubChem (CID 155072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).