7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine

C21H39FN2 — CID 123531742

IUPAC7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine
SMILESC=NC(N)CCCC(CC)CC(C(C)CC)C(F)CC(=C)C=CC
InChIInChI=1S/C21H39FN2/c1-7-11-16(4)14-20(22)19(17(5)8-2)15-18(9-3)12-10-13-21(23)24-6/h7,11,17-21H,4,6,8-10,12-15,23H2,1-3,5H3
InChIKeyXAPDLSGUQBHIKL-UHFFFAOYSA-N
MW338.56 g/mol
LogP6.08
Rot. Bonds14

About 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine

7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine (PubChem CID 123531742) has the molecular formula C21H39FN2 and a molecular weight of 338.56 g/mol. Its IUPAC name is 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine.

Molecular Properties

Compound Name7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine
PubChem CID123531742
Molecular FormulaC21H39FN2
Molecular Weight338.56 g/mol
Exact Mass338.31
IUPAC Name7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine
SMILESC=NC(N)CCCC(CC)CC(C(C)CC)C(F)CC(=C)C=CC
InChIInChI=1S/C21H39FN2/c1-7-11-16(4)14-20(22)19(17(5)8-2)15-18(9-3)12-10-13-21(23)24-6/h7,11,17-21H,4,6,8-10,12-15,23H2,1-3,5H3
InChIKeyXAPDLSGUQBHIKL-UHFFFAOYSA-N
XLogP6.08
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

6-[4-(7-fluorononyl)-3-[(Z)-prop-1-enyl]cyclohexa-1,5-dien-1-yl]hexan-1-amine
CID 135225512
(10Z,13E)-10-[(Z)-1,2-difluoroethenyl]-5,6,9-trimethylpentadeca-10,13-dien-2-amine
CID 144405281
(7E,9E)-10,11-difluoro-2,3,7-trimethyl-5-(5-methylhexan-3-yl)undeca-7,9-dien-1-amine
CID 146492450
(E,8Z)-3-[(3E)-3,5-difluoro-2-methylhexa-3,5-dienyl]-N-methyl-6-[(1Z,3E)-1-(methylideneamino)hepta-1,3-dien-4-yl]-8-[(methylideneamino)methylidene]undec-6-en-1-amine
CID 170175870
(7E,8Z)-4,5-dimethyl-7-(2-methylprop-2-enylidene)-3-propylundeca-8,10-dien-1-amine
CID 89073266
10-Butylidene-4-[3-(methylideneamino)propyl]hexadecan-1-amine
CID 91406435
2-[(1R,3R,5E,7E,9R,10S,15S)-10-ethyl-3,7,9,15-tetramethyl-4,12-dimethylidenecyclohexadeca-5,7-dien-1-yl]ethanamine
CID 134372893
N'-[(2Z,4Z,9E,11Z)-11-(2-aminoethyl)-9,10-dimethyl-7-prop-1-en-2-yltetradeca-2,4,9,11,13-pentaenyl]methanimidamide
CID 142052418

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine?
The IUPAC name of 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine (CID 123531742) is 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine.
What is the SMILES notation for 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine?
The canonical SMILES for 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine is C=NC(N)CCCC(CC)CC(C(C)CC)C(F)CC(=C)C=CC.
What is the InChIKey of 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine?
The InChIKey is XAPDLSGUQBHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN2/c1-7-11-16(4)14-20(22)19(17(5)8-2)15-18(9-3)12-10-13-21(23)24-6/h7,11,17-21H,4,6,8-10,12-15,23H2,1-3,5H3.
What are the key properties of 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine?
7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine has a molecular weight of 338.56 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-5-ethyl-8-fluoro-10-methylidene-1-(methylideneamino)tridec-11-en-1-amine is sourced from PubChem (CID 123531742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).