2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline

C14H19N — CID 166994856

IUPAC2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline
SMILESC=CC(Nc1ccccc1C)/C(C)=C/C
InChIInChI=1S/C14H19N/c1-5-11(3)13(6-2)15-14-10-8-7-9-12(14)4/h5-10,13,15H,2H2,1,3-4H3/b11-5+
InChIKeyTUTXSTMPTZMTPZ-VZUCSPMQSA-N
MW201.31 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline

2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline (PubChem CID 166994856) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline
PubChem CID166994856
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline
SMILESC=CC(Nc1ccccc1C)/C(C)=C/C
InChIInChI=1S/C14H19N/c1-5-11(3)13(6-2)15-14-10-8-7-9-12(14)4/h5-10,13,15H,2H2,1,3-4H3/b11-5+
InChIKeyTUTXSTMPTZMTPZ-VZUCSPMQSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline?
The IUPAC name of 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline (CID 166994856) is 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline.
What is the SMILES notation for 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline?
The canonical SMILES for 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline is C=CC(Nc1ccccc1C)/C(C)=C/C.
What is the InChIKey of 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline?
The InChIKey is TUTXSTMPTZMTPZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H19N/c1-5-11(3)13(6-2)15-14-10-8-7-9-12(14)4/h5-10,13,15H,2H2,1,3-4H3/b11-5+.
What are the key properties of 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline?
2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline has a molecular weight of 201.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline is sourced from PubChem (CID 166994856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).