(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde

C20H30ClFN2O — CID 143249851

IUPAC(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde
SMILESC/C=C\C=C(CNC(C)c1ccccc1)/C(C)=C/Cl.C=O.CN(C)F
InChIInChI=1S/C17H22ClN.C2H6FN.CH2O/c1-4-5-9-17(14(2)12-18)13-19-15(3)16-10-7-6-8-11-16;1-4(2)3;1-2/h4-12,15,19H,13H2,1-3H3;1-2H3;1H2/b5-4-,14-12+,17-9-;;
InChIKeyIHQXFWJFTGTSIM-ITYKGGKVSA-N
MW368.92 g/mol
LogP5.23
Rot. Bonds6

About (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde

(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde (PubChem CID 143249851) has the molecular formula C20H30ClFN2O and a molecular weight of 368.92 g/mol. Its IUPAC name is (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde.

Molecular Properties

Compound Name(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde
PubChem CID143249851
Molecular FormulaC20H30ClFN2O
Molecular Weight368.92 g/mol
Exact Mass368.20
IUPAC Name(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde
SMILESC/C=C\C=C(CNC(C)c1ccccc1)/C(C)=C/Cl.C=O.CN(C)F
InChIInChI=1S/C17H22ClN.C2H6FN.CH2O/c1-4-5-9-17(14(2)12-18)13-19-15(3)16-10-7-6-8-11-16;1-4(2)3;1-2/h4-12,15,19H,13H2,1-3H3;1-2H3;1H2/b5-4-,14-12+,17-9-;;
InChIKeyIHQXFWJFTGTSIM-ITYKGGKVSA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.92
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-2-ethenyl-N-(1-phenylethyl)hexa-2,4-dien-1-amine
CID 21102554
(2E,4Z)-2-methyl-N-[phenyl(phosphanyl)methyl]hexa-2,4-dien-1-amine;2-methylpropane
CID 176995490
2-methyl-N-(1-phenylethyl)prop-2-en-1-amine
CID 60684137
N,N-dimethyl-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 28564746
ethane;[[(1R)-1-phenylethyl]amino]methanol
CID 157126803
N,N-diphenyl-2-(1-phenylethylamino)acetamide
CID 68968814
(2E)-2-ethenyl-N-(1-phenylethyl)penta-2,4-dien-1-amine
CID 143927593
N-[(1R)-1-phenylethyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 7046108
(E)-3-chloro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437925
(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437933
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
N-tert-butyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 28564730

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde?
The IUPAC name of (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde (CID 143249851) is (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde.
What is the SMILES notation for (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde?
The canonical SMILES for (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde is C/C=C\C=C(CNC(C)c1ccccc1)/C(C)=C/Cl.C=O.CN(C)F.
What is the InChIKey of (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde?
The InChIKey is IHQXFWJFTGTSIM-ITYKGGKVSA-N. The full InChI is InChI=1S/C17H22ClN.C2H6FN.CH2O/c1-4-5-9-17(14(2)12-18)13-19-15(3)16-10-7-6-8-11-16;1-4(2)3;1-2/h4-12,15,19H,13H2,1-3H3;1-2H3;1H2/b5-4-,14-12+,17-9-;;.
What are the key properties of (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde?
(2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde has a molecular weight of 368.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-[(E)-1-chloroprop-1-en-2-yl]-N-(1-phenylethyl)hexa-2,4-dien-1-amine;N-fluoro-N-methylmethanamine;formaldehyde is sourced from PubChem (CID 143249851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).