2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene

C17H27N — CID 177043566

IUPAC2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene
SMILESC=C(C)C.CC/C=C(\C)c1cc(N)c(C)cc1C
InChIInChI=1S/C13H19N.C4H8/c1-5-6-9(2)12-8-13(14)11(4)7-10(12)3;1-4(2)3/h6-8H,5,14H2,1-4H3;1H2,2-3H3/b9-6+;
InChIKeyQIDVTPRVKROFOX-MLBSPLJJSA-N
MW245.41 g/mol
LogP5.28
Rot. Bonds2

About 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene

2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene (PubChem CID 177043566) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene.

Molecular Properties

Compound Name2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene
PubChem CID177043566
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene
SMILESC=C(C)C.CC/C=C(\C)c1cc(N)c(C)cc1C
InChIInChI=1S/C13H19N.C4H8/c1-5-6-9(2)12-8-13(14)11(4)7-10(12)3;1-4(2)3/h6-8H,5,14H2,1-4H3;1H2,2-3H3/b9-6+;
InChIKeyQIDVTPRVKROFOX-MLBSPLJJSA-N
XLogP5.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500245.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene?
The IUPAC name of 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene (CID 177043566) is 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene.
What is the SMILES notation for 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene?
The canonical SMILES for 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene is C=C(C)C.CC/C=C(\C)c1cc(N)c(C)cc1C.
What is the InChIKey of 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene?
The InChIKey is QIDVTPRVKROFOX-MLBSPLJJSA-N. The full InChI is InChI=1S/C13H19N.C4H8/c1-5-6-9(2)12-8-13(14)11(4)7-10(12)3;1-4(2)3/h6-8H,5,14H2,1-4H3;1H2,2-3H3/b9-6+;.
What are the key properties of 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene?
2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene has a molecular weight of 245.41 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(E)-pent-2-en-2-yl]aniline;2-methylprop-1-ene is sourced from PubChem (CID 177043566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).