3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine

C20H39FN2 — CID 134403276

IUPAC3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCCF)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C
InChIInChI=1S/C20H39FN2/c1-14(2)18(23-20(8,9)10)16(4)22-17(12-11-13-21)15(3)19(5,6)7/h14,17-18,22-23H,3-4,11-13H2,1-2,5-10H3
InChIKeyARYJBIXBCALOEC-UHFFFAOYSA-N
MW326.54 g/mol
LogP5.22
Rot. Bonds9

About 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine

3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine (PubChem CID 134403276) has the molecular formula C20H39FN2 and a molecular weight of 326.54 g/mol. Its IUPAC name is 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
PubChem CID134403276
Molecular FormulaC20H39FN2
Molecular Weight326.54 g/mol
Exact Mass326.31
IUPAC Name3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
SMILESC=C(NC(CCCF)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C
InChIInChI=1S/C20H39FN2/c1-14(2)18(23-20(8,9)10)16(4)22-17(12-11-13-21)15(3)19(5,6)7/h14,17-18,22-23H,3-4,11-13H2,1-2,5-10H3
InChIKeyARYJBIXBCALOEC-UHFFFAOYSA-N
XLogP5.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine
CID 132222077
2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
CID 155442418
2-fluoro-3,3,10-trimethyl-N-(3-methylbut-1-en-2-yl)undec-10-en-1-amine
CID 169881078
4,4-diethyl-5-methyl-2-N-(3-methylbut-1-en-2-yl)-3-methylideneheptane-2,5-diamine
CID 121478737
5-N,5-N-dimethyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126537911
1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126538746
3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-3-N,4-dimethylpent-1-ene-2,3-diamine
CID 126656903
3-N-but-1-en-2-yl-2-N-(2,5-dimethyl-4-methylidenehexan-3-yl)-2-N-methylpent-1-ene-2,3-diamine
CID 126704532
2-N-(2,2-dimethyl-3-methylidenenonan-4-yl)-2-N,3-N-dimethylpent-1-ene-2,3-diamine
CID 129103542
3-N-tert-butyl-2-N-(2,2-dimethyl-3-methylideneoctan-4-yl)-4-methylpent-1-ene-2,3-diamine
CID 129103619
5-N-[3-[tert-butyl(methyl)amino]pent-1-en-2-yl]-7,7-dimethyl-6-methylideneoctane-1,5-diamine
CID 129103728
7-cyclopentadecyl-2-N-methyl-6-methylidene-3-N-prop-1-en-2-yloct-1-ene-2,3-diamine
CID 130355901

Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The IUPAC name of 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine (CID 134403276) is 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The canonical SMILES for 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine is C=C(NC(CCCF)C(=C)C(C)(C)C)C(NC(C)(C)C)C(C)C.
What is the InChIKey of 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine?
The InChIKey is ARYJBIXBCALOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39FN2/c1-14(2)18(23-20(8,9)10)16(4)22-17(12-11-13-21)15(3)19(5,6)7/h14,17-18,22-23H,3-4,11-13H2,1-2,5-10H3.
What are the key properties of 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine?
3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine has a molecular weight of 326.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-N-(1-fluoro-6,6-dimethyl-5-methylideneheptan-4-yl)-4-methylpent-1-ene-2,3-diamine is sourced from PubChem (CID 134403276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).