1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine

C16H30F3N3O — CID 123362555

IUPAC1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine
SMILESCCCC(/C=C\CC(F)(F)F)=NCOCNC(CC)CCNC
InChIInChI=1S/C16H30F3N3O/c1-4-7-15(8-6-10-16(17,18)19)22-13-23-12-21-14(5-2)9-11-20-3/h6,8,14,20-21H,4-5,7,9-13H2,1-3H3/b8-6-,22-15?
InChIKeyRWBKBQIABDUIAO-YAKWKZBTSA-N
MW337.43 g/mol
LogP3.65
Rot. Bonds13

About 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine

1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine (PubChem CID 123362555) has the molecular formula C16H30F3N3O and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine
PubChem CID123362555
Molecular FormulaC16H30F3N3O
Molecular Weight337.43 g/mol
Exact Mass337.23
IUPAC Name1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine
SMILESCCCC(/C=C\CC(F)(F)F)=NCOCNC(CC)CCNC
InChIInChI=1S/C16H30F3N3O/c1-4-7-15(8-6-10-16(17,18)19)22-13-23-12-21-14(5-2)9-11-20-3/h6,8,14,20-21H,4-5,7,9-13H2,1-3H3/b8-6-,22-15?
InChIKeyRWBKBQIABDUIAO-YAKWKZBTSA-N
XLogP3.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine (CID 123362555) is 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine is CCCC(/C=C\CC(F)(F)F)=NCOCNC(CC)CCNC.
What is the InChIKey of 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine?
The InChIKey is RWBKBQIABDUIAO-YAKWKZBTSA-N. The full InChI is InChI=1S/C16H30F3N3O/c1-4-7-15(8-6-10-16(17,18)19)22-13-23-12-21-14(5-2)9-11-20-3/h6,8,14,20-21H,4-5,7,9-13H2,1-3H3/b8-6-,22-15?.
What are the key properties of 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine?
1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine has a molecular weight of 337.43 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[[[(Z)-8,8,8-trifluorooct-5-en-4-ylidene]amino]methoxymethyl]pentane-1,3-diamine is sourced from PubChem (CID 123362555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).