N-buta-1,3-dien-2-yl-4-methylaniline

C11H13N — CID 143234839

IUPACN-buta-1,3-dien-2-yl-4-methylaniline
SMILESC=CC(=C)Nc1ccc(C)cc1
InChIInChI=1S/C11H13N/c1-4-10(3)12-11-7-5-9(2)6-8-11/h4-8,12H,1,3H2,2H3
InChIKeyBPSTURQYJAHSPJ-UHFFFAOYSA-N
MW159.23 g/mol
LogP3.11
Rot. Bonds3

About N-buta-1,3-dien-2-yl-4-methylaniline

N-buta-1,3-dien-2-yl-4-methylaniline (PubChem CID 143234839) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-methylaniline.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-methylaniline
PubChem CID143234839
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-buta-1,3-dien-2-yl-4-methylaniline
SMILESC=CC(=C)Nc1ccc(C)cc1
InChIInChI=1S/C11H13N/c1-4-10(3)12-11-7-5-9(2)6-8-11/h4-8,12H,1,3H2,2H3
InChIKeyBPSTURQYJAHSPJ-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-buta-1,3-dien-2-yl-4-methylaniline;ethane
CID 143234838
N-buta-1,3-dien-2-yl-4-(4-methylphenyl)sulfanylaniline
CID 167231081
N-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylaniline
CID 177135056
(E)-2-ethenyl-N-(4-methylphenyl)but-2-enamide
CID 20735466
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
N-(4-methylphenyl)acetamide
CID 7684
S-[(3E)-hexa-1,3,5-trien-3-yl] N-(4-methylphenyl)carbamothioate
CID 155719046
(E)-1-N'-(4-methylphenyl)ethene-1,1,2-triamine
CID 142512509
prop-2-enoic acid;1,4-xylene
CID 67822281
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-[1-(2-chloro-5-methylphenyl)ethenyl]-4-methylaniline
CID 138651987

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-methylaniline?
The IUPAC name of N-buta-1,3-dien-2-yl-4-methylaniline (CID 143234839) is N-buta-1,3-dien-2-yl-4-methylaniline.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-methylaniline?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-methylaniline is C=CC(=C)Nc1ccc(C)cc1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-methylaniline?
The InChIKey is BPSTURQYJAHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-4-10(3)12-11-7-5-9(2)6-8-11/h4-8,12H,1,3H2,2H3.
What are the key properties of N-buta-1,3-dien-2-yl-4-methylaniline?
N-buta-1,3-dien-2-yl-4-methylaniline has a molecular weight of 159.23 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-methylaniline is sourced from PubChem (CID 143234839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).