2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine

C24H35FN2 — CID 130183110

IUPAC2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine
SMILESC=CCNC1C=C(c2ccc(C(C)(C)F)cc2)N=C1CCCC(C)C(C)C
InChIInChI=1S/C24H35FN2/c1-7-15-26-23-16-22(19-11-13-20(14-12-19)24(5,6)25)27-21(23)10-8-9-18(4)17(2)3/h7,11-14,16-18,23,26H,1,8-10,15H2,2-6H3
InChIKeyPYSAIOISASSTLZ-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.29
Rot. Bonds10

About 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine

2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine (PubChem CID 130183110) has the molecular formula C24H35FN2 and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine.

Molecular Properties

Compound Name2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine
PubChem CID130183110
Molecular FormulaC24H35FN2
Molecular Weight370.56 g/mol
Exact Mass370.28
IUPAC Name2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine
SMILESC=CCNC1C=C(c2ccc(C(C)(C)F)cc2)N=C1CCCC(C)C(C)C
InChIInChI=1S/C24H35FN2/c1-7-15-26-23-16-22(19-11-13-20(14-12-19)24(5,6)25)27-21(23)10-8-9-18(4)17(2)3/h7,11-14,16-18,23,26H,1,8-10,15H2,2-6H3
InChIKeyPYSAIOISASSTLZ-UHFFFAOYSA-N
XLogP6.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine?
The IUPAC name of 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine (CID 130183110) is 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine.
What is the SMILES notation for 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine?
The canonical SMILES for 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine is C=CCNC1C=C(c2ccc(C(C)(C)F)cc2)N=C1CCCC(C)C(C)C.
What is the InChIKey of 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine?
The InChIKey is PYSAIOISASSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2/c1-7-15-26-23-16-22(19-11-13-20(14-12-19)24(5,6)25)27-21(23)10-8-9-18(4)17(2)3/h7,11-14,16-18,23,26H,1,8-10,15H2,2-6H3.
What are the key properties of 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine?
2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine has a molecular weight of 370.56 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylhexyl)-5-[4-(2-fluoropropan-2-yl)phenyl]-N-prop-2-enyl-3H-pyrrol-3-amine is sourced from PubChem (CID 130183110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).