(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine

C15H27FN2 — CID 170446160

IUPAC(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine
SMILESC/C=C(\CN(CC)CC1CC=CCC1(C)F)NC
InChIInChI=1S/C15H27FN2/c1-5-14(17-4)12-18(6-2)11-13-9-7-8-10-15(13,3)16/h5,7-8,13,17H,6,9-12H2,1-4H3/b14-5+
InChIKeyRKZBQEIRUVAZBY-LHHJGKSTSA-N
MW254.39 g/mol
LogP3.13
Rot. Bonds6

About (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine

(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine (PubChem CID 170446160) has the molecular formula C15H27FN2 and a molecular weight of 254.39 g/mol. Its IUPAC name is (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine
PubChem CID170446160
Molecular FormulaC15H27FN2
Molecular Weight254.39 g/mol
Exact Mass254.22
IUPAC Name(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine
SMILESC/C=C(\CN(CC)CC1CC=CCC1(C)F)NC
InChIInChI=1S/C15H27FN2/c1-5-14(17-4)12-18(6-2)11-13-9-7-8-10-15(13,3)16/h5,7-8,13,17H,6,9-12H2,1-4H3/b14-5+
InChIKeyRKZBQEIRUVAZBY-LHHJGKSTSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine?
The IUPAC name of (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine (CID 170446160) is (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine is C/C=C(\CN(CC)CC1CC=CCC1(C)F)NC.
What is the InChIKey of (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine?
The InChIKey is RKZBQEIRUVAZBY-LHHJGKSTSA-N. The full InChI is InChI=1S/C15H27FN2/c1-5-14(17-4)12-18(6-2)11-13-9-7-8-10-15(13,3)16/h5,7-8,13,17H,6,9-12H2,1-4H3/b14-5+.
What are the key properties of (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine?
(E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine has a molecular weight of 254.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-ethyl-1-N-[(6-fluoro-6-methylcyclohex-3-en-1-yl)methyl]-2-N-methylbut-2-ene-1,2-diamine is sourced from PubChem (CID 170446160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).