N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine

C17H31FN2 — CID 154999657

IUPACN-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine
SMILESC/C=C(\C=C(/CC)C(C)(C)C)NC1CCN(C)CC1F
InChIInChI=1S/C17H31FN2/c1-7-13(17(3,4)5)11-14(8-2)19-16-9-10-20(6)12-15(16)18/h8,11,15-16,19H,7,9-10,12H2,1-6H3/b13-11+,14-8+
InChIKeyHXQYAEKQIQJLMA-BCMCLHILSA-N
MW282.45 g/mol
LogP3.90
Rot. Bonds4

About N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine

N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine (PubChem CID 154999657) has the molecular formula C17H31FN2 and a molecular weight of 282.45 g/mol. Its IUPAC name is N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine
PubChem CID154999657
Molecular FormulaC17H31FN2
Molecular Weight282.45 g/mol
Exact Mass282.25
IUPAC NameN-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine
SMILESC/C=C(\C=C(/CC)C(C)(C)C)NC1CCN(C)CC1F
InChIInChI=1S/C17H31FN2/c1-7-13(17(3,4)5)11-14(8-2)19-16-9-10-20(6)12-15(16)18/h8,11,15-16,19H,7,9-10,12H2,1-6H3/b13-11+,14-8+
InChIKeyHXQYAEKQIQJLMA-BCMCLHILSA-N
XLogP3.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine?
The IUPAC name of N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine (CID 154999657) is N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine is C/C=C(\C=C(/CC)C(C)(C)C)NC1CCN(C)CC1F.
What is the InChIKey of N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine?
The InChIKey is HXQYAEKQIQJLMA-BCMCLHILSA-N. The full InChI is InChI=1S/C17H31FN2/c1-7-13(17(3,4)5)11-14(8-2)19-16-9-10-20(6)12-15(16)18/h8,11,15-16,19H,7,9-10,12H2,1-6H3/b13-11+,14-8+.
What are the key properties of N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine?
N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine has a molecular weight of 282.45 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-ethyl-6,6-dimethylhepta-2,4-dien-3-yl]-3-fluoro-1-methylpiperidin-4-amine is sourced from PubChem (CID 154999657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).