N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine

C17H31FN2 — CID 145297020

IUPACN-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
SMILESC=C(F)/C=C(\C)CC(C)(C)N1CCC(CNCC)CC1
InChIInChI=1S/C17H31FN2/c1-6-19-13-16-7-9-20(10-8-16)17(4,5)12-14(2)11-15(3)18/h11,16,19H,3,6-10,12-13H2,1-2,4-5H3/b14-11+
InChIKeyANYHLRDKCHVWMQ-SDNWHVSQSA-N
MW282.45 g/mol
LogP3.91
Rot. Bonds7

About N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine (PubChem CID 145297020) has the molecular formula C17H31FN2 and a molecular weight of 282.45 g/mol. Its IUPAC name is N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
PubChem CID145297020
Molecular FormulaC17H31FN2
Molecular Weight282.45 g/mol
Exact Mass282.25
IUPAC NameN-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
SMILESC=C(F)/C=C(\C)CC(C)(C)N1CCC(CNCC)CC1
InChIInChI=1S/C17H31FN2/c1-6-19-13-16-7-9-20(10-8-16)17(4,5)12-14(2)11-15(3)18/h11,16,19H,3,6-10,12-13H2,1-2,4-5H3/b14-11+
InChIKeyANYHLRDKCHVWMQ-SDNWHVSQSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-1-methylpiperidin-4-amine
CID 70311004
trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine
CID 70811182
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]piperidin-4-amine
CID 88582935
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
4-(4-Fluorocyclohexa-1,3-dien-1-yl)piperidine
CID 89358844
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4,7-trimethylocta-4,6-dien-3-amine
CID 123373633
2-[2-(4-Ethyl-4-fluoropiperidin-1-yl)propyl]-4,5-dimethylhexa-2,4-dien-1-amine
CID 123501782
4-(5-Fluorohepta-3,5-dien-2-yl)-3-methylpiperidin-4-amine
CID 123833845
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine (CID 145297020) is N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine is C=C(F)/C=C(\C)CC(C)(C)N1CCC(CNCC)CC1.
What is the InChIKey of N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is ANYHLRDKCHVWMQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H31FN2/c1-6-19-13-16-7-9-20(10-8-16)17(4,5)12-14(2)11-15(3)18/h11,16,19H,3,6-10,12-13H2,1-2,4-5H3/b14-11+.
What are the key properties of N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 282.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 145297020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).