(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine

C15H26FN3 — CID 143101114

IUPAC(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine
SMILESCC1CC(CCN/C=C(\N)CCN(C)C)=CC=C1F
InChIInChI=1S/C15H26FN3/c1-12-10-13(4-5-15(12)16)6-8-18-11-14(17)7-9-19(2)3/h4-5,11-12,18H,6-10,17H2,1-3H3/b14-11-
InChIKeyQECKTXHOSXXNFI-KAMYIIQDSA-N
MW267.39 g/mol
LogP2.54
Rot. Bonds7

About (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine

(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine (PubChem CID 143101114) has the molecular formula C15H26FN3 and a molecular weight of 267.39 g/mol. Its IUPAC name is (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine.

Molecular Properties

Compound Name(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine
PubChem CID143101114
Molecular FormulaC15H26FN3
Molecular Weight267.39 g/mol
Exact Mass267.21
IUPAC Name(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine
SMILESCC1CC(CCN/C=C(\N)CCN(C)C)=CC=C1F
InChIInChI=1S/C15H26FN3/c1-12-10-13(4-5-15(12)16)6-8-18-11-14(17)7-9-19(2)3/h4-5,11-12,18H,6-10,17H2,1-3H3/b14-11-
InChIKeyQECKTXHOSXXNFI-KAMYIIQDSA-N
XLogP2.54
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine with MolForge

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Related Compounds

3-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 67104903
(2R,3S)-4-cyclohexa-1,5-dien-1-yl-1-N-[(Z)-2-(4-fluorocyclohex-3-en-1-yl)ethenyl]-1-N-methylbutane-1,2,3-triamine
CID 88266533
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine
CID 130285492
3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
CID 138645908
3-fluoro-4-N,3-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
CID 152025024
(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine
CID 163881628
(5S)-6-fluoro-5-methyl-N-propan-2-yl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
CID 164155149
N-[1-[5-[(1E)-2-fluorobuta-1,3-dienyl]-1,2,6-trimethyl-3,4-dihydro-2H-pyridin-3-yl]ethenyl]-2-methylpentan-3-amine
CID 166894940
(2E)-2-(1-fluoroethylidene)-1-N-methyl-3-N-[(1Z,3E)-penta-1,3-dienyl]hexane-1,3-diamine
CID 167006446
N-ethenyl-4-fluoro-2,6-di(propan-2-yl)cyclohexa-1,5-dien-1-amine
CID 167148048
(3S,4R)-3-fluoro-1-methyl-N-[(3Z)-7-methylocta-1,3-dien-2-yl]piperidin-4-amine
CID 167291286

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine?
The IUPAC name of (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine (CID 143101114) is (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine.
What is the SMILES notation for (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine?
The canonical SMILES for (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine is CC1CC(CCN/C=C(\N)CCN(C)C)=CC=C1F.
What is the InChIKey of (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine?
The InChIKey is QECKTXHOSXXNFI-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H26FN3/c1-12-10-13(4-5-15(12)16)6-8-18-11-14(17)7-9-19(2)3/h4-5,11-12,18H,6-10,17H2,1-3H3/b14-11-.
What are the key properties of (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine?
(Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine has a molecular weight of 267.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[2-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethyl]-4-N,4-N-dimethylbut-1-ene-1,2,4-triamine is sourced from PubChem (CID 143101114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).