3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine

C20H29FN2O — CID 145472632

IUPAC3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)OCC(N)CN(C)Cc1cccc(F)c1)CC
InChIInChI=1S/C20H29FN2O/c1-5-16(6-2)12-20(7-3)24-15-19(22)14-23(4)13-17-9-8-10-18(21)11-17/h5,7-12,19H,1,6,13-15,22H2,2-4H3/b16-12+,20-7+
InChIKeyGGBMUVXOTFBSDH-ZAVXQQGNSA-N
MW332.46 g/mol
LogP4.03
Rot. Bonds10

About 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine

3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine (PubChem CID 145472632) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
PubChem CID145472632
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine
SMILESC=C/C(=C\C(=C/C)OCC(N)CN(C)Cc1cccc(F)c1)CC
InChIInChI=1S/C20H29FN2O/c1-5-16(6-2)12-20(7-3)24-15-19(22)14-23(4)13-17-9-8-10-18(21)11-17/h5,7-12,19H,1,6,13-15,22H2,2-4H3/b16-12+,20-7+
InChIKeyGGBMUVXOTFBSDH-ZAVXQQGNSA-N
XLogP4.03
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(4-Fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine
CID 4352885
2-(2-Fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine
CID 16642754
2-(3-Fluorophenyl)-2-(morpholin-4-yl)ethan-1-amine
CID 16782295
N-[(3-fluorophenyl)methyl]-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 72020861
2-N-benzyl-3-methoxypropane-1,2-diamine
CID 73223715
2-(2,4-Difluorophenyl)-2-morpholin-4-ylethylamine
CID 16783910
2-(3,4-Difluorophenyl)-2-morpholin-4-ylethanamine
CID 16791232
(4-(4-Fluorobenzyl)morpholin-3-yl)methanamine
CID 18933378
1-[(4-Fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazine
CID 22264101
2-(2,5-Difluorophenyl)-2-morpholinoethanamine
CID 43312827
(2R,5S)-1-[(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazine
CID 57217852
2-(2-Fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 64075316

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?
The IUPAC name of 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine (CID 145472632) is 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine is C=C/C(=C\C(=C/C)OCC(N)CN(C)Cc1cccc(F)c1)CC.
What is the InChIKey of 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?
The InChIKey is GGBMUVXOTFBSDH-ZAVXQQGNSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-5-16(6-2)12-20(7-3)24-15-19(22)14-23(4)13-17-9-8-10-18(21)11-17/h5,7-12,19H,1,6,13-15,22H2,2-4H3/b16-12+,20-7+.
What are the key properties of 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine?
3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine has a molecular weight of 332.46 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-5-ethylhepta-2,4,6-trien-3-yl]oxy-1-N-[(3-fluorophenyl)methyl]-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 145472632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).