2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone

C31H54FN3O — CID 143013316

IUPAC2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone
SMILESC=C(c1cc(N)ccc1N(C)C)N(CCC)CCC.CC.CC.CC.CC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C16H27N3.C9H9FO.3C2H6/c1-6-10-19(11-7-2)13(3)15-12-14(17)8-9-16(15)18(4)5;1-6-3-4-8(7(2)11)5-9(6)10;3*1-2/h8-9,12H,3,6-7,10-11,17H2,1-2,4-5H3;3-5H,1-2H3;3*1-2H3
InChIKeyOBXZIQUWBHNNRY-UHFFFAOYSA-N
MW503.79 g/mol
LogP8.84
Rot. Bonds8

About 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone

2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 143013316) has the molecular formula C31H54FN3O and a molecular weight of 503.79 g/mol. Its IUPAC name is 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID143013316
Molecular FormulaC31H54FN3O
Molecular Weight503.79 g/mol
Exact Mass503.43
IUPAC Name2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone
SMILESC=C(c1cc(N)ccc1N(C)C)N(CCC)CCC.CC.CC.CC.CC(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C16H27N3.C9H9FO.3C2H6/c1-6-10-19(11-7-2)13(3)15-12-14(17)8-9-16(15)18(4)5;1-6-3-4-8(7(2)11)5-9(6)10;3*1-2/h8-9,12H,3,6-7,10-11,17H2,1-2,4-5H3;3-5H,1-2H3;3*1-2H3
InChIKeyOBXZIQUWBHNNRY-UHFFFAOYSA-N
XLogP8.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.79
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone (CID 143013316) is 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone is C=C(c1cc(N)ccc1N(C)C)N(CCC)CCC.CC.CC.CC.CC(=O)c1ccc(C)c(F)c1.
What is the InChIKey of 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is OBXZIQUWBHNNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.C9H9FO.3C2H6/c1-6-10-19(11-7-2)13(3)15-12-14(17)8-9-16(15)18(4)5;1-6-3-4-8(7(2)11)5-9(6)10;3*1-2/h8-9,12H,3,6-7,10-11,17H2,1-2,4-5H3;3-5H,1-2H3;3*1-2H3.
What are the key properties of 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone?
2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 503.79 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dipropylamino)ethenyl]-1-N,1-N-dimethylbenzene-1,4-diamine;ethane;1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 143013316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).