3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine

C20H33FN2 — CID 177356003

IUPAC3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine
SMILESC=C(NC)C(CCC(C)C)Nc1ccc(C(C)CCC)c(F)c1
InChIInChI=1S/C20H33FN2/c1-7-8-15(4)18-11-10-17(13-19(18)21)23-20(16(5)22-6)12-9-14(2)3/h10-11,13-15,20,22-23H,5,7-9,12H2,1-4,6H3
InChIKeyHTDRXBKPWBXKOR-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.68
Rot. Bonds10

About 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine

3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine (PubChem CID 177356003) has the molecular formula C20H33FN2 and a molecular weight of 320.50 g/mol. Its IUPAC name is 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine
PubChem CID177356003
Molecular FormulaC20H33FN2
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine
SMILESC=C(NC)C(CCC(C)C)Nc1ccc(C(C)CCC)c(F)c1
InChIInChI=1S/C20H33FN2/c1-7-8-15(4)18-11-10-17(13-19(18)21)23-20(16(5)22-6)12-9-14(2)3/h10-11,13-15,20,22-23H,5,7-9,12H2,1-4,6H3
InChIKeyHTDRXBKPWBXKOR-UHFFFAOYSA-N
XLogP5.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine?
The IUPAC name of 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine (CID 177356003) is 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine?
The canonical SMILES for 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine is C=C(NC)C(CCC(C)C)Nc1ccc(C(C)CCC)c(F)c1.
What is the InChIKey of 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine?
The InChIKey is HTDRXBKPWBXKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN2/c1-7-8-15(4)18-11-10-17(13-19(18)21)23-20(16(5)22-6)12-9-14(2)3/h10-11,13-15,20,22-23H,5,7-9,12H2,1-4,6H3.
What are the key properties of 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine?
3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine has a molecular weight of 320.50 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-fluoro-4-pentan-2-ylphenyl)-2-N,6-dimethylhept-1-ene-2,3-diamine is sourced from PubChem (CID 177356003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).