2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine

C15H31FN2 — CID 170005542

IUPAC2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine
SMILESC=C(NCC(F)C(C)CCCNC(C)C)C(C)C
InChIInChI=1S/C15H31FN2/c1-11(2)14(6)18-10-15(16)13(5)8-7-9-17-12(3)4/h11-13,15,17-18H,6-10H2,1-5H3
InChIKeyIVYGUCHYBSWLDF-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.50
Rot. Bonds10

About 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine

2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine (PubChem CID 170005542) has the molecular formula C15H31FN2 and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine
PubChem CID170005542
Molecular FormulaC15H31FN2
Molecular Weight258.43 g/mol
Exact Mass258.25
IUPAC Name2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine
SMILESC=C(NCC(F)C(C)CCCNC(C)C)C(C)C
InChIInChI=1S/C15H31FN2/c1-11(2)14(6)18-10-15(16)13(5)8-7-9-17-12(3)4/h11-13,15,17-18H,6-10H2,1-5H3
InChIKeyIVYGUCHYBSWLDF-UHFFFAOYSA-N
XLogP3.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine?
The IUPAC name of 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine (CID 170005542) is 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine.
What is the SMILES notation for 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine?
The canonical SMILES for 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine is C=C(NCC(F)C(C)CCCNC(C)C)C(C)C.
What is the InChIKey of 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine?
The InChIKey is IVYGUCHYBSWLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31FN2/c1-11(2)14(6)18-10-15(16)13(5)8-7-9-17-12(3)4/h11-13,15,17-18H,6-10H2,1-5H3.
What are the key properties of 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine?
2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine has a molecular weight of 258.43 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(3-methylbut-1-en-2-yl)-N'-propan-2-ylhexane-1,6-diamine is sourced from PubChem (CID 170005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).